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Letteratura scientifica selezionata sul tema "Ligand field theory"

Autore: Grafiati

Pubblicato: 4 giugno 2021

Ultima modifica: 28 luglio 2024

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Articoli di riviste sul tema "Ligand field theory"

1

Ballhausen, C. J. "Crystal and ligand field theory." International Journal of Quantum Chemistry 5, S5 (June 18, 2009): 373–77. http://dx.doi.org/10.1002/qua.560050844.

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2

Daul, Claude A. "Ligand Field Theory: An ever-modern theory." Journal of Physics: Conference Series 428 (April 5, 2013): 012023. http://dx.doi.org/10.1088/1742-6596/428/1/012023.

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3

Tatarchuk, T. R., H. O. Sirenko, and U. L. Kush. "The Solution of Applied Problems of Complex Compounds with the d-Elements Central Atoms Surrounded by Octahedral Ligand Based on the Theory of Crystal Field." Фізика і хімія твердого тіла 16, no. 1 (March 15, 2015): 145–54. http://dx.doi.org/10.15330/pcss.16.1.145-154.

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The crystal field theory as applied to complex compounds of d-elements surrounded by octahedral ligans was described. Ligand field causes the splitting of d-orbitals, which is characterized by the energy splitting Δo. The spectrochemical series of ligands and examples of high-spin and low-spin complex compounds depending on the degree of force field were presented. Deformation of octahedral complexes by the Jahn-Teller effect was described. It shows the calculation of gains power as a result of complex formation, called the crystal field stabilization energy (CFSE) depending on the electronic structure of the central ion and the ligand position in spectrochemical series. It shows the distribution of electrons in orbitals of eg and t2g complex ions with different electronic configurations (from d1 to d10), examples values of energy orbitals and energy of crystal field stabilization for high-spin and low-spin octahedral complexes.

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4

Sastri, V. S., J. R. Perumareddi, M. Lashgari, and M. Elboujdaini. "Application of Ligand Field Theory in Corrosion Inhibition." CORROSION 64, no. 4 (April 2008): 283–88. http://dx.doi.org/10.5006/1.3278472.

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5

Kutzelnigg, Werner. "Hans Bethe (1906-2005) and Ligand Field Theory." Angewandte Chemie International Edition 44, no. 25 (June 20, 2005): 3800–3801. http://dx.doi.org/10.1002/anie.200501634.

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6

Johnson, Brian J., and Kate J. Graham. "A Guided Inquiry Activity for Teaching Ligand Field Theory." Journal of Chemical Education 92, no. 8 (June 17, 2015): 1369–72. http://dx.doi.org/10.1021/acs.jchemed.5b00019.

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7

Sambe, Hideo, та Ronald H. Felton. "Connection between the Xα method and ligand field theory". International Journal of Quantum Chemistry 10, S10 (18 червня 2009): 155–58. http://dx.doi.org/10.1002/qua.560100816.

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8

Schäffer, Claus E., and Jesper Bendix. "Kohn–Sham DFT and ligand-field theory — Is there a synergy?" Canadian Journal of Chemistry 87, no. 10 (October 2009): 1302–12. http://dx.doi.org/10.1139/v09-061.

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In forming electronic states of the partially filled shell of transition-metal atomic and molecular systems, real, symmetry-based, fixed, Kohn–Sham eigenorbitals can be used to bridge KS-states with strong-field, ligand-field states. Thereby, DFT computations, restrained by the use of these frozen orbitals of the so-called average-of-configuration type, allow a central-field modeling of the partially filled shell whose Hamiltonian matrix consists of mutually orthogonal diagonal and non-diagonal parts, of which only the former can be computed. Mutually orthogonal operators of ligand-field theory are particularly suited to parameterize the energy “data” obtained from the bridges between molecular Kohn–Sham DFT states and ligand-field states. With the d2 configuration as the simplest example encompassing both ligand-field and interelectronic repulsion, each one-electron parameter, though defined by energy differences of perturbed d orbitals, is associated with a 45 × 45, diagonal, theoretical, strong-field-type coefficient matrix of the ligand field repulsion model (LFR), which is mapped in a one-to-one fashion onto a likewise diagonal KS-DFT computational energy matrix. For sets of mutually orthogonal operators, the mapping determines the value of any such ligand-field parameter as a scalar product between the DFT matrix and the coefficient matrix of the associated ligand-field operator. Each and every two-electron parameter of LFR is in the same strong-field function basis associated with a 45 × 45 coefficient matrix that includes a non-diagonal part. This matrix, nevertheless, by the formation of a scalar product with the appropriate diagonal, computational DFT matrix, provides the value of the two-electron parameter. In spite of the lacking non-diagonal DFT information, its non-diagonal elements of the two-electron interelectronic repulsion matrices are indirectly accessible through the parameterization based upon the computed diagonal DFT matrices combined with the mapping of the DFT energy results onto the parametric LFR. In this way, LFR delivers back to DFT a quantification of the deviation of the systems’ eigenbasis from the DFT-computed states, which are defined by having unit occupation numbers. This work focuses firstly on using the LFR model for forming a full DFT energy matrix and dissecting it into mutually orthogonal one- and two-electron parts and secondly on the use of the two-electron parts to obtain a complete ligand-field image of a nephelauxetic, molecular atom, intrinsic of the chemical system.

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9

Lang, Lucas, Mihail Atanasov, and Frank Neese. "Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory." Journal of Physical Chemistry A 124, no. 5 (January 24, 2020): 1025–37. http://dx.doi.org/10.1021/acs.jpca.9b11227.

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10

Wissing, K., and J. Degen. "Dynamic ligand-field theory for square planar transition metal complexes." Journal of Molecular Structure: THEOCHEM 431, no. 1-2 (April 1998): 97–107. http://dx.doi.org/10.1016/s0166-1280(97)00433-8.

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Tesi sul tema "Ligand field theory"

1

Brown, C. A. "Ligand field spectral intensities." Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377247.

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2

Duer, Melinda J. "The parametric probes of ligand field theory." Thesis, University of Cambridge, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.304165.

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3

Jupp, Kathleen M. "Dynamically sourced intensity in octahedral nickel(II) complexes." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.241013.

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4

Essex, Sarah Jane. "Spectral intensities in planar copper(II) complexes." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239622.

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5

Lin, Qinghong Chemistry Faculty of Science UNSW. "Chiral phosphine synthesis by the application of directed metallation." Awarded by:University of New South Wales. School of Chemistry, 1999. http://handle.unsw.edu.au/1959.4/19347.

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The ortho metallation of some aromatic ring systems has been investigated in regard to the influence of several types of phosphorus-centred directing groups upon the reactivity, regioselectivity, and utility in later synthetic elaboration. The metallation step allows derivatisation in several useful ways, offering several routes to the synthesis of novel chiral ditertiary phosphines. Thus, an ortho lithiation of N,N,N',N'-tetramethyl-P-phenylphosphonic diamide (10) led to the interesting primary phosphine, 2-(diphenylphosphino)phenylphosphine (14), after elaboration of the phosphonic diamide directing group. This primary phosphine undergoes an unprecedented facile phenyl group exchange process between its two phosphorus atoms, upon di-lithiation of the primary phosphorus centre. The primary phosphorus centre of (14) has been elaborated in several ways to yield new ditertiary phosphines. The alkylation of this centre in the copper(I) chelate complex has been investigated in several directions. In another direction, (14) has been chemically elaborated to give a new hybrid chiral ditertiary phosphine ligand, &quotSemiPHOS&quot, containing both a chiral phospholane ring and an adjacent diphenylphosphino group. SemiPHOS has been obtained in optically pure forms by a stereoselective synthesis and, independently, by a resolution procedure on its racemate. The molecular design of SemiPHOS was devised such that, when chelated to a metal atom, a subtle steric interaction appears to allow the chirality of the phospholane ring to influence the neighbouring diphenylphosphino group to adopt a complementary chiral conformation. This idea was tested and evaluated by applying SemiPHOS in catalytic asymmetric hydrogenations of (Z)-a-(Nacylamino) acrylate substrates to produce the R-amino acid precursors. Aryl species lithiated ortho to phosphorus-centred directing groups were coupled oxidatively by a convenient in situ method, to yield biaryl species that could then be elaborated to give biaryl ditertiary phosphine ligands. This method was used to make several atropisomeric chiral ditertiary phosphines.

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6

Maurice, Rémi. "Zero-field anisotropic spin hamiltonians in first-Row transition metal complexes : theory, models and applications." Doctoral thesis, Universitat Rovira i Virgili, 2011. http://hdl.handle.net/10803/37363.

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Aquest treball presenta l’estudi teòric de l’anisotropia magnètica en complexos de metalls de transició, combinant esquemes de càlcul multiconfiguracionals relativistes amb derivacions analítiques basades en la teoria del camp del lligand, el que permet racionalitzar a través de conceptes senzills els resultats quantitatius obtinguts i interpretar les propietats estudiades. Es desenvolupa primer una metodologia per extreure els paràmetres d’anisotropia en complexos mononuclears de metalls de transició. El mètode es basa en assignar els resultats d’un càlcul ab initio d’alt nivell a un Hamiltonià model mitjançant la teoria d’Hamiltonians efectius. Aquesta metodologia s’aplica a complexos de Ni(II), Co(II) i Mn(III) i es comprova que és aplicable de forma general a complexos mononuclears. S’estén després la metodologia a complexos binuclears, pels quals l’Hamiltonià model usualment utilitzat té una base menys rigorosa. L’Hamiltonià efectiu obtingut per un complex binuclear de Ni(II) introdueix una nova parametrització amb termes addicionals de les interaccions anisotròpiques en sistemes polinuclears. Es tracta d’un procediment universal que proporciona valors precisos i a més és capaç de contrastar la consistència interna dels Hamiltonians models existents. Per racionalitzar les correlacions magnetoestructurals dels paràmetres d’anisotropia en complexos de Ni(II) i Mn(III), es descriuen els mecanismes electrònics bàsics en base a consideracions de la teoria del camp del lligand. Aquest procediment proporciona regles senzilles per augmentar l’anisotropia, que poden ser aplicades en el disseny de nous materials. Finalment, s’estudien les interaccions anisotròpiques simètriques i antisimètriques en compostos binuclears de Cu(II), interaccions de gran importància per explicar les propietats d’alguns materials d’interès tecnològic. Les interaccions antisimètriques s’extreuen a partir de càlculs ab initio d’estructura electrònica per primer cop en aquest treball. Es concentra l’atenció d’aquesta part en dos sistemes: el conegut complex binuclear de Cu(II) amb quatre ponts acetat, i l’òxid de coure en el que recentment s’ha evidenciat una fase ferroelèctrica.

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7

Botelho, Moema de Barros e. Silva. "Síntese e caracterização de materiais híbridos luminescentes obtidos via sol-gel." Universidade de São Paulo, 2013. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-22052013-111334/.

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Este trabalho dedica-se ao estudo de sistemas luminescentes do tipo hóspede-hopedeiro altamente emissivos. A preparação desses materiais se deu a partir da incorporação de complexos organometálicos (Eu3+ e Ir3+) em matrizes mesoporosas inorgânicas e orgâno-modificadas preparadas via sol-gel. Um complexo de európio foi imobilizado por impregnação úmida nos mesoporos de xerogéis e de materiais derivados da peneira molecular MCM-41, enquanto um complexo-surfactante de irídio foi inserido nos canais do MCM-41 como agente diretor da estrutura durante o processo de síntese. Previamente à incorporação dos centros emissores, as matrizes hospedeiras foram caracterizadas do ponto de vista estrutural, morfológico e óptico. As propriedades fotofísicas do material final foram investigadas e comparadas com aquelas apresentadas pelos complexos em solução. Para o complexo de európio foi realizado uma modelagem de suas propriedades ópticas através da teoria do campo ligante, empregando o modelo de recobrimento simples. Nesse tratamento, a geometria do estado fundamental foi obtida pelo método semi-empírico Sparkle/AM1 e confirmada a partir de um mapeamento criterioso dos fatores de carga. Observou-se que, para as amostras dopadas com o complexo de európio, a modificação da matriz hospedeira com grupos orgânicos só leva a melhoria das propriedades ópticas do material final quando a unidade orgânica substitui grupos silanol. Para o MCM-41 preparado com o complexo-surfactante de irídio, constatou-se que as propriedades fotofísicas do material final são muito superiores àquelas apresentadas pelo complexo em solução.<br>This work dedicates to the study of highly emissive guest-host luminescent materials prepared by the incorporation of organometallic complexes (of Eu3+ and Ir3+) in inorganic and organically-modified mesoporous hosts, obtained via sol-gel methodology. The europium complex (tris[(4 - (4\' - tert - butylbiphenyl - 4 - yl) - 2,2\' - bipyridine - κ2N,N\' - 6 - carboxylato - κO)] europium(III)) was immobilized, via wet impregnation, in the mesopores of silica xerogels and of MCM-41 derived materials. The iridium surfactant-complex (bis[1 - benzyl 4 - (2,4 - difluorophenyl) - 1H -1,2,3 - triazole](4,4\' diheptadecyl - 2,2\' - bipyridine) iridium(III)) was inserted in the channels of MCM-41 while acting as the structure driving agent (template) during the host synthesis procedure. Prior to the incorporation of the luminescent centers in the host matrices, the latter were characterized from the structural, morphological and optical points of view. The photophysical properties of the final luminescent materials were investigated and compared to those presented by the complexes in solution. Particularly, the properties of the Eu-complex were further analyzed, via ligand field theory, employing the simple overlap model. For this treatment, the geometry of the ground state was obtained by the semiempirical Sparkle/AM1 model and confirmed by mapping out the charge factors. For the Eu-complex loaded materials it was verified that the host matrix surface modification with organic groups only results in improved photophysical properties when the organic units substitute silanol groups. For the case of the MCM-41 loaded with the Ir-surfactant-complex, the photophysical properties were found to be much superior to those presented by the complex in solution.

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8

VAN, QUYNH ALEXANDRA. "Résonance magnétique nucléaire dans la phase mixte des composés organiques de la famille k-(BEDT-TTF)2CuX." Université Joseph Fourier (Grenoble), 1998. http://www.theses.fr/1998GRE10107.

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Nous presentons un ensemble de spectres obtenus par resonance magnetique nucleaire (rmn) du proton dans la phase supraconductrice de deux supraconducteurs organiques de structure voisine : -(bedt-ttf)#2cu(ncs)#2 et -(bedt-ttf)#2cun(cn)#2br. Dans le compose -(bedt-ttf)#2cu(ncs)#2 pour un champ applique perpendiculairement aux couches conductrices nous obtenons, dans la phase mixte, des formes de raie inattendues, tres differentes de celles prevues pour un reseau de vortex abrikosov triangulaire. En particulier, au-dessous d'une temperature t* qui depend de l'intensite du champ, nous observons une raie secondaire qui traduit un ecrantage diamagnetique bien plus important que celui attendu pour un reseau de vortex triangulaire. Nous montrons que ce sont les impulsions de champ radiofrequence qui, en perturbant violemment le reseau de vortex, conduisent a des conditions d'ecrantage particulieres. Une etude de ce phenomene pour des valeurs du champ comprises entre 0. 5 et 1 t montre qu'autour de 0. 82 t l'effet des impulsions de champ radiofrequence est maximal. Nous suggerons que cette valeur correspond a celle du champ de crossover dimensionnel du reseau de vortex. Nous estimons alors l'anisotropie #c/#a#b du compose entre 145 et 160. Le comportement aux basses temperatures de la nouvelle phase suggere, a l'instar des variations de la profondeur de penetration avec la temperature, que le gap supraconducteur de -(bedt-ttf)#2cu(ncs)#2 est anisotrope avec d'eventuelles lignes de nuds. Des mesures complementaires, notamment une etude du comportement de la phase secondaire en fonction de la duree des impulsions de champ radiofrequence, sont necessaires pour une meilleure comprehension de ce phenomene, inedit a notre connaissance. Une etude systematique des formes de raie du proton pour des temperatures inferieures a 4. 2 k dans le compose voisin -(bedt-ttf)#2cun(cn)#2br, dans un champ de 0. 8 t applique perpendiculairement aux plans conducteurs, nous a permis de determiner la profondeur de penetration #a#b(0) a 4920 100 a. Les variations lineaires de #a#b(t) aux basses temperatures indiquent que l'etat fondamental de ce compose ne peut etre decrit par un couplage bcs conventionnel isotrope.

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9

Lefort, Romain. "Contribution des technologies CPL et sans fil à la supervision des réseaux de distribution d'électricité." Thesis, Poitiers, 2015. http://www.theses.fr/2015POIT2253/document.

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Le déploiement d'une infrastructure de supervision permet une gestion plus intelligente des réseaux de distribution d'électricité comparé à un renforcement traditionnel pour répondre aux nouveaux enjeux de la maitrise de l'énergie (Consommations, EnR, VE, ...). Pour acheminer les données, les Courants Porteurs en Ligne (CPL) possèdent un atout majeur. En effet, cette technologie permet de superposer un signal de plus haute fréquence au signal électrique 50/60 Hz. Toutefois, le support de transmission est difficile et non maîtrisable. Ces travaux de recherche ont pour objectif d'apporter une contribution à cette problématique par l'élaboration d'une plateforme de simulation des réseaux pour des fréquences allant jusqu'à 1 MHz dans un but de transmission de données. Des éléments clés des réseaux sont traités de façon séparés puis assemblés pour estimer les performances des CPL « Outdoor » actuels. La variation du comportement des réseaux en fonction du temps et de la fréquence, en particulier des perturbations en tête d'installation clients sur 24h est étudiée. Les transformateurs entre les réseaux HTA et BT sont modélisés sous la forme d'un « modèle à constantes localisées » et d'un « modèle boite noire ». Les deux modèles sont appliqués sur un transformateur H61 100 kVA. Par la suite, une modélisation des câbles de distribution est proposée sous forme d'un « modèle cascadé ». Celle-ci est appliquée sur un câble souterrain BT. Chaque modèle est obtenu à l'aide de mesures d'impédances, et validé par des mesures de transmissions. Pour compléter, une étude préliminaire sur les communications radio mobile est réalisée pour la supervision des réseaux de distribution<br>Establishing a supervisory infrastructure allows a better smart management than an expensive strengthening of distribution network to respond to new constraints at the energies control (Consumption, REN, EV ...). To transmit data, Power Line Communication (PLC) technologies present an advantage in this context. In fact, it enables a superposition of High Frequency (HF) signals on electrical signal 50/60 Hz. However, electric networks have not been developed to this application because of difficult propagation conditions. This research work makes a contribution to develop a simulation platform in objective to transmit data to 1 MHz. In first time, each network element is studied singly and in second time, together, to estimate "Outdoor PLC" transmission performance. The first element studied is the networks variation in function of frequency and time. Several 24h disturbance measurements on LV customers are presented. The second element is the transformers which established connection between Medium Voltage (MV) and Low Voltage (LV). The proposed modeling method is based on a "lumped model" and a "black box model". These models are applied to a 100 kVA H61 transformer most commonly used by French distribution system operator in rural and suburban networks. The third element is the power line used in MV and LV networks. The proposed modeling method is based on a "cascaded model" from the theory of transmission line. This model is applied to one power line used in LV underground network. Each model is obtained from various impedance measurements. To complete, an introductory study on mobile radio communication is performed to remote network distribution

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Laubie, Raphaëlle. "Les Déterminants de l’Action Collective en Ligne dans les Communautés Virtuelles de Patients : une Approche Multi-Méthodes." Thesis, Paris Sciences et Lettres (ComUE), 2017. http://www.theses.fr/2017PSLED036/document.

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Au cours des dernières années, les communautés virtuelles de patients se sont énormément développées sur l'Internet. Ces communautés permettent des échanges fréquents entre les patients, qui peuvent partager des informations liées à la santé dans un environnement interactif. Alors que beaucoup s'accordent sur l'opportunité représentée par ces communautés pour ses utilisateurs, les connaissances sur ce qui détermine l'action collective en ligne des patients ainsi que sur les fondamentaux de l'action collective en ligne dans ces espaces virtuels sont relativement peu développées. En conséquence, ce travail doctoral examine les raisons pour lesquelles les patients interagissent entre eux et comment ils procèdent. En nous appuyant sur le modèle du comportement orienté vers un but, la théorie de la valeur de l'attente, la théorie des forces du champ, les concepts de dons et les interviews menées, nous avons développé un modèle qui examine les interactions en ligne des patients dans un contexte d'action collective en ligne. Une approche multi-méthode, qualitative et quantitative, permet d'explorer les interactions des patients et de mesurer les déterminants de l'action collective en ligne sur ces espaces virtuels. L'analyse qualitative de 54 entretiens menés avec des patients, des proches de patients, des professionnels de la santé 2.0, des médecins et des soignants permet d'affiner le modèle de recherche, qui a ensuite été testé au travers d'une enquête quantitative auprès de 269 patients. Cette recherche contribue à la recherche en systèmes d'information en augmentant nos connaissances sur la dynamique individuelle et les interactions qui entourent les communautés de patients en ligne<br>Over the last few years, virtual patients’communities have been developing tremendously over the Internet. These Web 2.0 communities allow frequent interactions among patients, who can share health-related information within an interactive environment. While many agree on the opportunity represented by those communities for its users, we know very little about what determines patients’ online collective action, specifically on virtual communities as well as the fundamentals of online collective action in these virtual spaces. Accordingly, this doctoral work examines why patients interact with others and how they interact on topics related to their disease through these virtual communities. Drawing on the goal-directed behavior (MGB), the expectancy-value (EVT) theories, the field force theory, gift concepts and field interviews, we have developed a model for examining patients’ online interactions and identified gift-giving behaviors in the context of online collective action. A multi-method, qualitative and quantitative approaches, enables us to explore patients’ interactions and measures the determinants of online collective action on these virtual spaces. The qualitative analysis of 54 interviews conducted with patients, patient’s relatives, Health 2.0 professionals, doctors and caregivers allows refining the research model, which has then been tested through a survey handled with 269 patients, members of patient’s communities. This research contributes to IS research by increasing our knowledge regarding the individual dynamics and interactions that surround online patients’ communities

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Più fonti

Libri sul tema "Ligand field theory"

1

Figgis, B. N. Ligand field theory and its applications. New York: Wiley-VCH, 2000.

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2

1941-, Navratil James D., and Walton Harold F. 1912-, eds. Ligand exchange chromatography. Boca Raton, Fla: CRC Press, 1988.

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3

Nugent, William A. Metal-ligandmultiple bonds: The chemistry of transition metal complexes containing oxo, nitrido, imido, alkylidene, or alkylidyne ligands. New York: Wiley, 1988.

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4

Nugent, William A. Metal-ligand multiple bonds: The chemistry of transition metal complexes containing oxo, nitrido, imido, alkylidene, or alkylidyne ligands. New York: Wiley, 1988.

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5

N, Khan Masood, and Findlay John W. A, eds. Ligand-binding assays: Development, validation, and implementation in the drug development arena. Hoboken, N.J: Wiley, 2010.

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6

M, Rami Reddy, and Erion Mark D, eds. Free energy calculations in rational drug design. New York: Kluwer Academic/Plenum Publishers, 2001.

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7

Dʹi͡achkov, P. N. (Pavel Nikolaevich) and Kaplan, I. G. (Ilʹi͡a Grigorʹevich), eds. Ėlektronnoe stroenie, struktura i prevrashchenii͡a geteroligandnykh molekul. Moskva: "Nauka", 1990.

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8

S, Braterman Paul, ed. Reactions of coordinated ligands. New York: Plenum Press, 1986.

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9

Aldrich-Wright, Janice. Metallointercalators: Synthesis and Techniques to Probe Their Interactions with Biomolecules. Vienna: Springer-Verlag/Wien, 2011.

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10

Gerloch, M., and R. C. Slade. Ligand-Field Parameters. Cambridge University Press, 2009.

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Capitoli di libri sul tema "Ligand field theory"

1

Kettle, S. F. A. "Beyond ligand field theory." In Physical Inorganic Chemistry, 211–37. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-662-25191-1_10.

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Atanasov, M., C. A. Daul, and C. Rauzy. "A DFT Based Ligand Field Theory." In Structure and Bonding, 97–125. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b11308.

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Klixbüll Jørgensen, Chr. "Applications of Ligand-Field Theory to Complexes." In Advances in Chemical Physics, 47–61. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470143544.ch5.

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Anthon, Christian, Jesper Bendix, and Claus E. Schäffer. "Elucidation of Ligand-Field Theory. Reformulation and Revival by Density Functional Theory." In Structure and Bonding, 207–301. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b96904.

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McCaffery, Anthony J. "From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum." In Structure and Bonding, 121–47. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/430_2011_51.

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Daul, Claude, Matija Zlatar, Maja Gruden-Pavlović, and Marcel Swart. "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States." In Spin States in Biochemistry and Inorganic Chemistry, 7–34. Oxford, UK: John Wiley & Sons, Ltd, 2015. http://dx.doi.org/10.1002/9781118898277.ch2.

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Onishi, Taku. "Quantum Spin Memory Using Inverse Copper Oxide Cluster—Spin Configurations Unpredicted from Ligand Field Theory." In Quantum Science, 3–20. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-4421-5_1.

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Atanasov, Mihail, Dmitry Ganyushin, Kantharuban Sivalingam, and Frank Neese. "A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions." In Structure and Bonding, 149–220. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/430_2011_57.

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Köhler, Peter, and Dirk Reinen. "Ligand Field Theory and the Fascination of Colours: Oxidic Iron(III) Solids as the Omnipresent Examples." In Structure and Bonding, 313–40. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/430_2015_200.

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Schmidtke, Hans-Herbert, and Joachim Degen. "A dynamic ligand field theory for vibronic structures rationalizing electronic spectra of transition metal complex compounds." In Structure and Bonding, 99–124. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/3-540-50775-2_3.

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Atti di convegni sul tema "Ligand field theory"

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Field, Robert, Guy Taieb, Michael Heaven, and Christopher Cummins. "A LIGAND FIELD THEORY VIEW OF THE ELECTRONIC STRUCTURE OF CaX (X=F, Cl, Br, I, AND O)." In 2020 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2020. http://dx.doi.org/10.15278/isms.2020.rj03.

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Field, Robert, Guy Taieb, Michael Heaven, and Christopher Cummins. "A LIGAND FIELD THEORY VIEW OF THE ELECTRONIC STRUCTURE OF CaX (X=F, Cl, Br, I, AND O)." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.td03.

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Solis-Calero, C., PA Morais, FF Maia Jr, VN Freire, and HF Carvalho. "Explaining SARS-CoV-2 3CL Mpro binding to peptidyl Michael acceptor and a ketone-based inhibitors using Molecular fractionation with conjugate caps method." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020185.

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The main protease SARS-CoV-2 3CL Mpro (3CL-Mpro) is an attractive target for developing antiviral inhibitors due to its essential role in processing the polyproteins translated from viral coronavirus RNA. In this work, it was obtained non-covalent complexes of this protease with two distinct ligands, a peptidyl Michael acceptor (N3) and a ketone-based compound (V2M). The complexes were modeled from processed crystallographic data (PDB id: 6LU7 and 6XHM respectively) using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The QM region was treated at the PBE-def2-SV(P) level, while the Amber-ff19SB force field was used to describe the MM region. The obtained models were used to perform calculations for describing the protease/ligand binding, based in the framework of the Density Functional Theory (DFT) and within the Molecular Fractionation with Conjugated Caps (MFCC) scheme. Our results have shown values for the total interaction energies of -111.84 and -111.64 kcal mol-1 having as ligands a N3 and V2M, respectively. Most importantly, it was possible to assess the relative individual amino acid energy contribution for the binding of both ligands considering residues around them up to 10 Å of radial distance. Residues Gln189, Met165, Glu166, His164, and Asn142 were identified as main interacting amino acid residues for both complexes, being their negative interaction energy contributions higher than -5.0 kcal mol-1. In the case of 3CL-Mpro/ V2M complex, we should add His41, Ser144, and Cys145 as main contributing residues. Our data also have shown that interactions of type π-amide, π-alkyl and alkyl-alkyl and carbon hydrogen bonds should be also considered in order to explain the binding of 3CL-Mpro with the selected inhibitors. Our results also determined that the carbonyl-L-leucinamide scaffold of both inhibitors is its main determinant of binding with a contribution to the energy of interaction of 54.51 and 50.69 kcal mol-1 for N3 and V2M, respectively.

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Morse, Michael D., Zhenwen Fu, Yoon Mi Hamrick, George W. Lemire, and Scott Taylor. "Spectroscopic studies of diatomic metals and semiconductors." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1989. http://dx.doi.org/10.1364/oam.1989.mee3.

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Resonant two-photon ionization spectroscopy of diatomic metals and semiconductors is now helping us to understand the electronic structure of these interesting species in some detail. Recent results on GaAs (demonstrating an X3Σ− ground state and a 3Π state located near 23,500 cm−1, which is predissociated by a repulsive 5Σ− state), NiCu (demonstrating electronic structure which may be understood in terms of ligand field theory), and NiPd, NiPt, PdPt, and Pt2 are presented. In Ni2, NiPt, and Pt2, abrupt onset of predissociation in a very dense manifold of electronic states allows the bond strengths to be measured as 2.07, 2.80, and 3.14 eV, respectively. Compared to the coinage metal dimers CU2, CuAu, and AU2, with bond strengths of 2.01, 2.34, and 2.29 eV, respectively, these results indicate d-electron contributions to the bonding of 0.06, 0.46, and 0.85 eV in Ni2, NiPt, and Pt2, respectively. High resolution investigations of NiPd and NiPt are also presented.

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Petrović, Đorđe, Maja Đukić, Edina Avdović, Danijela Stojković, Verica Jevtić, Sandra Jovičić Milić, and Marina Vesović. "DNA binding and molecular docking of four palladium(II) complexes with O,O’-dialkyl esters of (S,S)-propylenediamine-N,N’-di-2-(2-benzyl) acetic acid." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.539p.

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The antitumor activity of platinum-based complexes still captures the attention of scientists and new potential drugs are being synthesized and investigated. Although complexes of palladium(II) ion show less cytotoxicity compared to platinum(II) complexes due to the high reactivity of the palladium center, research in this field has continued and many authors have found that auxiliary chelating ligands can improve complex stability and their cytotoxicity. As a consequence of rapid ligand exchange, the probability of palladium(II) complexes reaching the biological target in organisms seems to be low. The use of chelating ligands has been proposed as a solution to this problem. In our paper, the interactions of new palladium(II) complexes with ethyl (C1), propyl (C2), buthyl (C3) and pentyl (C4) ester of (S,S)-propylenediamine-N,N’-di-2-(2-benzyl) acetic acid with calf thymus DNA (CT-DNA) was studied by fluorescence spectroscopy and electronic absorption spectroscopy, while molecular docking simulations were used to examine the inhibitor efficiency of C1-C4 against DNA receptor.

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Steimle, Timothy C., Boa-Zhong Li, and Kook Young Jung. "Molecular Beam Optical Stark and PPMODR Spectroscopy of Pt Containing Molecules." In Modern Spectroscopy of Solids, Liquids, and Gases. Washington, D.C.: Optica Publishing Group, 1995. http://dx.doi.org/10.1364/msslg.1995.ssaa4.

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Ligated platinum compounds are important in many homogeneous catalytic processes yet there is very little experimental information about the Pt-ligand bond. The most detailed information about bonding comes from the analysis of gas phase spectra recorded at a resolution sufficient to resolve the fine and hyperfine structure and shifts in spectral features caused by the application of static electric and magnetic fields. The advent of the supersonic laser ablation/reaction source (1-4) has eliminated many of the problems associated with the generation molecules containing refractory elements, such as Pt. In our laboratory we use such a molecular beam source in the optical Stark and pump/probe microwave optical double resonance (PPMODR)studies. In both techniques the detected signal is single mode cw-dye laser induced fluorescence (LIF).

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Pearson, Jeremy, George Miller, and Mikael Nilsson. "High Linear Energy Transfer Degradation Studies Simulating Alpha Radiolysis of TRU Solvent Extraction Processes." In ASME 2013 15th International Conference on Environmental Remediation and Radioactive Waste Management. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icem2013-96365.

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Treatment of used nuclear fuel through solvent extraction separation processes is hindered by radiolytic damage from radioactive isotopes present in used fuel. The nature of the damage caused by the radiation may depend on the radiation type, whether it be low linear energy transfer (LET) such as gamma radiation or high LET such as alpha radiation. Used nuclear fuel contains beta/gamma emitting isotopes but also a significant amount of transuranics which are generally alpha emitters. Studying the respective effects on matter of both of these types of radiation will allow for accurate prediction and modeling of process performance losses with respect to dose. Current studies show that alpha radiation has milder effects than that of gamma. This is important to know because it will mean that solvent extraction solutions exposed to alpha radiation may last longer than expected and need less repair and replacement. These models are important for creating robust, predictable, and economical processes that have strong potential for mainstream adoption on the commercial level. The effects of gamma radiation on solvent extraction ligands have been more extensively studied than the effects of alpha radiation. This is due to the inherent difficulty in producing a sufficient and confluent dose of alpha particles within a sample without leaving the sample contaminated with long lived radioactive isotopes. Helium ion beam and radioactive isotope sources have been studied in the literature. We have developed a method for studying the effects of high LET radiation in situ via 10B activation and the high LET particles that result from the 10B(n,α)7Li reaction which follows. Our model for dose involves solving a partial differential equation representing absorption by 10B of an isentropic field of neutrons penetrating a sample. This method has been applied to organic solutions of TBP and CMPO, two ligands common in TRU solvent extraction treatment processes. Rates of degradation of TBP and CMPO and their respective degradation products in the presence of high LET radiation are presented and discussed. These results are also compared to gamma studies performed in our lab and other gamma and alpha studies found in the literature. The possible application of this method to a variety of other solvent extraction ligands to study the effects of high LET radiation is also considered.

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Huang, Ker-Jer, Alex C. Chen, and Jing-Tang Yang. "Microfabrication and Laser Diagnosis of Pressure-Swirl Atomizers." In ASME 2003 International Mechanical Engineering Congress and Exposition. ASMEDC, 2003. http://dx.doi.org/10.1115/imece2003-41361.

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In this work we used deep-molding manufacture of three kinds to fabricate micro pressure-swirl atomizers to promote their performance, and a Phase Doppler Particle Analyzer (PDPA) to measure the characteristic distributions of the spray flow field of these atomizers. The deep-molding techniques were X-ray LIGA process, ICP-LIGA process (inductive coupling plasma etching), and injection molding LIGA process. Parameters of atomizers examined here include configuration of flow channel, diameter of exit orifice, the ratio of diameters of swirl chamber and discharge orifice, and the thickness of atomizer. Experimental results showed that the manufacturing process combining injection molding with electroplating had large yields and that the technique is highly reliable; enable manufacture of an atomizer at small cost and great quality. Moreover, these microatomizers are assembled well with other components and be readily applied. The results of PDPA diagnosis further revealed that the spray features are related with the design parameters of atomizer dimensions.

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Shurbaji, Samar, Ahmed Elzatahry, and Huseyin Yalcin. "The Influence of Shear Stress on Nanomaterials uptake by MDA-231 Breast Cancer Cells." In Qatar University Annual Research Forum & Exhibition. Qatar University Press, 2020. http://dx.doi.org/10.29117/quarfe.2020.0173.

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Introduction: Recently, nanotechnology products have been used for a variety of applications including the medical field. Two-dimensional (2D) nanomaterials have attracted a growing interest due to its unique properties and ultrathin structure. One common example is MXene, which can be used for cancer photothermal therapy. Methodology: In this study, two 2D nanomaterials, MXene and MXene/Au nanocomposite were fabricated as photothermal agents. To mimic physiological tumor microenvironment, nanocomposites were tested on MDA-231 breast cancer cells under fluid shear stress (~ 0.1 Dyn/cm2 ) using a perfusion setup. The uptake of these nanomaterials was tested under fluid flow compared to static culture, to assess influence of shear stress in material uptake. The uptake was assessed using confocal microscopy, scanning electron microscopy (EDS) and transmission electron microscopy. Furthermore, viability assessment was performed after exposing the treated cells to laser at different power densities and durations by live/dead assay. Results: This study revealed that there is insignificant difference in cellular uptake under fluid flow compared to static culture. Although when exposed to PTT laser irradiation, MXene alone could increase the temperature up to 100 ° C, its cellular uptake is very low (~ 3 ug/ml) which could only increase the temperature up to 44 ° C which was not sufficient to induce protein denaturation and cellular damage. Conclusion: MXene can be a good candidate for PTT for cancer treatment, but its cellular internalization should be enhanced. This can be achieved by coating the MXene surface and labeling the material with certain ligands that is cancer cell specific.

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Jackson, M. J., and W. Ahmed. "Micro and Nanomanufacturing Technologies – A Case for Using Thermal and Cold Spray Techniques." In ITSC2006, edited by B. R. Marple, M. M. Hyland, Y. C. Lau, R. S. Lima, and J. Voyer. ASM International, 2006. http://dx.doi.org/10.31399/asm.cp.itsc2006p1317.

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Abstract There is a plethora of micro and nanofabrication processes that have been developed over the past ten years for use in the electrical and mechanical industrial sectors. Processes such as optical lithography, x-ray lithography, LiGA, selective laser sintering, laser micromachining, wet and dry plasma etching, casting, molding, etc., are already well established. However, newly emerging processes such as laser nanofabrication, diamond nanogrinding, thermal spray and cold gas dynamic manufacturing, etc., have yet to realize their potential. The future of micro and nanomanufacturing lies in the ability to convert micro and nanofabrication techniques into mass production manufacturing processes where small-scale products can be economically manufactured in a short period of time. This may be achieved by combining micro and nanoscale processes, or by combining ‘top down’ and ‘bottom up’ manufacturing techniques. The development of so-called hybrid manufacturing processes is set to take center stage in the future development of micro and nanomanufacturing processes. This paper will focus on current developments in the field of micro and nanomanufacturing and highlights the importance of processes such as thermal spray and cold gas dynamic manufacturing.

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Rapporti di organizzazioni sul tema "Ligand field theory"

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Kumar, Aishani, Thendral Yalini, and Sunil Kumar C. Unlocking Cellular Control: The Promise of PROTACs in Disease Intervention. Science Reviews - Biology, May 2024. http://dx.doi.org/10.57098/scirevs.biology.3.2.1.

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The discovery of proteolysis-targeting chimeras (PROTACs) is among the most exciting and promising avenues in cancer therapy. These fascinating compounds signify a paradigm shift from traditional approaches to medication development, offering a new idea that leverages the complexities of biological mechanisms to accomplish highly focused degradation of particular proteins implicated in pathological processes. This novel strategy has the potential to address a number of drawbacks with conventional therapy techniques, such as the development of drug resistance and unexpected adverse effects resulting from interactions that are not intended. The fundamental attraction of PROTACs is their distinct mode of action, which is based on controlling the cell's own machinery for protein degradation. This orchestrated degradation translates to a substantial reduction in the levels of disease-driving proteins, often leading to the disruption of critical pathways involved in cancer growth and progression. The in-depth principles underlying PROTAC technology are thoroughly explored in this review study, which also provides insight into the complex chemical mechanisms that enable these chimeric molecules to specifically degrade certain proteins while leaving others intact. Showcasing the potential of PROTACs as a revolutionary force in targeted cancer therapy, and focusing on its application in prostate and breast cancer especially, the article draws from a comprehensive compilation of preclinical and clinical studies, advancements, and breakthroughs in the field. The methods used to create and refine PROTACs for various cancer types will be examined throughout the review, along with the subtleties of the ligand and linker choices that are crucial to their effectiveness and selectivity. The difficulties and possibilities of transferring this ground-breaking technology from the lab to clinical practice will also be thoroughly examined, with an emphasis on issues like bioavailability, administration strategies, and potential resistance mechanisms. Through the integration of perspectives from various studies, the objective is to present a thorough but succinct review of the state of ongoing PROTAC research, emphasizing both, noteworthy advancements and the important issues that still need to be resolved. In the end, our investigation into PROTACs aims to shed light on how they can change the face of cancer therapy by providing a preview of a day when targeted protein degradation of disease-causing proteins would lead the way in novel therapeutic approaches.

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