Bibliographies thématiques / Highest Occupied Molecular orbitals (HOMO) Offsets

Littérature scientifique sur le sujet « Highest Occupied Molecular orbitals (HOMO) Offsets »

Auteur : Grafiati

Publié le 7 septembre 2023

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Articles de revues sur le sujet "Highest Occupied Molecular orbitals (HOMO) Offsets"

Murata, Ryo, Zhe Wang et Manabu Abe. « Singly Occupied Molecular Orbital−Highest Occupied Molecular Orbital (SOMO−HOMO) Conversion ». Australian Journal of Chemistry 74, n^o 12 (2021) : 827. http://dx.doi.org/10.1071/ch21186.

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Singly occupied molecular orbital−highest occupied molecular orbital (SOMO−HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO is lower in energy than the doubly occupied molecular orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as a switch in bond dissociation energy and the generation of high-spin species on one-electron oxidation. In addition, the pronounced photostability of these species has been reported recently for application in organic light-emitting devices. In this review article, we summarise the chemistry of SOMO−HOMO converted (inverted) species reported to date.

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Tanaka, Jiro. « QUANTUM CHEMICAL STUDY ON THE DOPING MECHANISM OF CUPRATE SUPERCONDUCTORS ». International Journal of Modern Physics B 14, n^o 29n31 (20 décembre 2000) : 3691–96. http://dx.doi.org/10.1142/s0217979200004234.

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Molecular orbital calculations on the model clusters of cuprate superconductor are presented to show the mechanism of insulator to metal transition. Highest occupied molecular orbitals (HOMO) of the model clusters of one-dimensional chain showed that the metallic carrier will appear above 6% doping level, which is consistent with experimental results.

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AUGSTEIN, B. B., et C. FIGUEIRA DE MORISSON FARIA. « HIGH-ORDER HARMONIC GENERATION IN DIATOMIC MOLECULES : QUANTUM INTERFERENCE, NODAL STRUCTURES AND MULTIPLE ORBITALS ». Modern Physics Letters B 26, n^o 02 (20 janvier 2012) : 1130002. http://dx.doi.org/10.1142/s021798491130002x.

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We present a summarizing account of a series of investigations of high-order harmonic generation (HHG) in diatomic molecules beyond the single-active electron and single-active orbital approximation. In these investigations, we include not only the highest occupied molecular orbital (HOMO), but also the lower lying orbitals and the lowest unoccupied molecular orbital (LUMO) in modified versions of the strong-field approximation. We employ perturbation theory around the HOMO, multielectron wavefunctions and initial coherent superpositions of the HOMO and LUMO. The imprints of multiple orbitals, nodal structures and two-center interference on the HHG spectra are investigated in detail, for homonuclear and heteronuclear molecules. We find that, in many situations, different molecular orbitals can be traced back to different energy regions in the spectra. Furthermore, imprints of nodal structures in heteronuclear molecules can be understood by analyzing nodal planes in isoelectronic homonuclear molecules. This opens up a wide range of possibilities for molecular imaging applications.

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Wolfe, Saul, Zheng Shi, C. E. Brion, James Rolke, Yenyou Zheng, Glyn Cooper, Delano P. Chong et C. Y. Hu. « Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description ». Canadian Journal of Chemistry 80, n^o 3 (1 mars 2002) : 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical KohnSham orbitals calculated using the B3LYP or B3PW91 functionals and density functional theory provide near quantitative agreement with the observed valence electron momentum density distributions, and the delocalized canonical molecular orbitals of HartreeFock (independent particle) theory are in semiquantitative agreement. In contrast, Pauling's widely used and taught valence bond (hybridization) model, which is equivalent to a localized molecular orbital description, does not correspond at all to the experimental measurements. It follows that, for considerations of electron transfer, the "lone pairs" of DABCO are not localized or hybridized, but rather exist as nondegenerate orbitals that are delocalized differently over the molecular framework. The existence of two different experimental valence orbital electron densities of DABCO provides direct confirmation of the frontier orbital HOMONHOMO energy splitting and reordering predicted many years ago by Hoffmann et al. using extended Hückel theory, and interpreted in terms of "through bond" and "through space" interactions.Key words: orbitals, lone pairs, orbital interaction, hybridization.

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Ren, Zhongxue, Yan Yang, Yalei Zhu, Xiaolei Zan, Jing Zhao et Zengxiu Zhao. « Three-dimensional tomographic imaging of CO molecular orbitals reveals multi-electron effects ». Journal of Physics B : Atomic, Molecular and Optical Physics 54, n^o 18 (22 septembre 2021) : 185601. http://dx.doi.org/10.1088/1361-6455/ac2e4b.

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Abstract According to the asymmetric molecular orbital reconstruction algorithm, which divides orbital into gerade and ungerade components and which does not depend on the unidirectional recollisional condition, we obtain the two-dimensional highest occupied molecular orbital (HOMO) of CO based on the directly calculated transition dipole moment and the harmonic spectra calculated by the Lewenstein model, respectively, which is the three-dimensional (3D) HOMO projected onto the plane perpendicular to the laser propagation direction. In order to retrieve the full orbital function, a 3D molecular orbital tomography (MOT) method is developed and is successfully applied to the reconstructions of the HOMO of CO, which simplifies the 3D imaging process of orbitals of linear molecules, and is expected to be extended to reconstruct the 3D orbitals of nonlinear molecules. In addition, the time-dependent density functional theory is employed to acquire the harmonic spectra of CO in a 800 nm and 1500 nm wavelength laser, respectively. The comparison of these two reconstruction results helps identify the multi-electron effects for asymmetric MOT, which requires further study. This work advances the development of MOT and is expected to reveal multi-electron effects in orbital imaging of complex polyatomic molecules.

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STARIKOV, E. B. « IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM : A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY ». Modern Physics Letters B 18, n^o 16 (10 juillet 2004) : 825–31. http://dx.doi.org/10.1142/s0217984904007360.

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Electron spectra of DNA model compounds, adenosine-thymidine and guanosine-cytidine nucleoside base pairs, as well as the relevant homogeneous stacked base pair steps in A-DNA and B-DNA conformations, were investigated using ZINDO semiempirical quantum-chemical method. This work confirms that, in DNA with intact Watson–Crick hydrogen bonding and base stacking, the highest occupied molecular orbitals (HOMO) are residing on purine base residues, whereas the lowest unoccupied molecular orbitals (LUMO) — on pyrimidine base residues. In general, the present results are satisfactorily comparable with the available experimental data. The role of charge transfer excitations in the polymer DNA 260 nm spectral band is discussed.

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Braga, Letícia S., Daniel H. S. Leal, Kamil Kuca et Teodorico C. Ramalho. « Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity : An Updated Review ». Current Organic Chemistry 24, n^o 3 (4 mai 2020) : 314–31. http://dx.doi.org/10.2174/1385272824666200204121044.

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Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) for chemical reactions. It should be kept in mind, however, that there are limitations of this theory and new perspectives about the chemical reactivity have recently been arisen based on composition and location of other frontier molecular orbitals. In this review, we have reported the development and the most recent applications of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) concept, which describes the breaking and formation of new chemical bonds and can in turn, provide important clues that modulate chemical reactivity of atoms and molecules.

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Tang, Zengguang, Liujiang Zhang, Zhenhuang Su, Zhen Wang, Li Chen, Chenyue Wang, Guoping Xiao et Xingyu Gao. « A Study of Interfacial Electronic Structure at the CuPc/CsPbI2Br Interface ». Crystals 11, n^o 5 (14 mai 2021) : 547. http://dx.doi.org/10.3390/cryst11050547.

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In this article, CsPbI2Br perovskite thin films were spin-coated on FTO, on which CuPc was deposited by thermal evaporation. The electronic structure at the CsPbI2Br/CuPc interface was examined during the CuPc deposition by in situ X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) measurements. No downward band bending was resolved at the CsPbI2Br side, whereas there is ~0.23 eV upward band bending as well as a dipole of ~0.08 eV identified at the molecular side. Although the hole injection barrier as indicated by the energy gap from CsPbI2Br valance band maximum (VBM) to CuPc highest occupied molecular orbital (HOMO) was estimated to be ~0.26 eV, favoring hole extraction from CsPbI2Br to CuPc, the electron blocking barrier of ~0.04 eV as indicated by the offset between CsPbI2Br conduction band minimum (CBM) and CuPc lowest unoccupied molecular orbital (LUMO) is too small to efficiently block electron transfer. Therefore, the present experimental study implies that CuPc may not be a promising hole transport material for high-performance solar cells using CsPbI2Br as active layer.

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Harvey, Pierre D., Peter Johnston et Neil J. Coville. « Electron inductive perturbation(s) of heteronuclear metal–metal bonds. Isocyanide and indenyl derivatives of the mixed metal dimers [(η5–C5H5)Fe(CO)2Re(CO)5] and [MnRe(CO)10] ». Canadian Journal of Chemistry 72, n^o 10 (1 octobre 1994) : 2176–82. http://dx.doi.org/10.1139/v94-276.

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The properties of the heteronuclear metal–metal bonds in the unbridged [η5–C5H5)Fe(CO)2Re(CO)5−n(CNR)n] and [(η5–C9H7)Fe(CO)2Re(CO)5−n(CNR)n complexes (n = 0, 1, 2; R = tert-butyl (tBu) and 2,6-dimethylphenyl (Xy)) and the two equatorially substituted isomers of [MnRe(CO)8(CN-tBu)2] have been investigated theoretically by Extended Hückel Molecular Orbital calculations (EHMO) and experimentally by UV–visible spectroscopy, electrochemistry, and by microRaman or FT-Raman spectroscopy. The expected dσ* orbital is the lowest unoccupied molecular orbital (LUMO), mainly fabricated by interactions of the metal [Formula: see text] orbital, but the dπ* and dσ orbitals are the highest occupied molecular orbital (HOMO) and HOMO-1, respectively, as demonstrated experimentally from the UV–visible spectra. The EHMO computations demonstrate the mixing between these two dπ* (and dδ) and dσ MO orbitals. The influence of substituent effects on the spectroscopic and electrochemical properties is complicated and is interpreted in terms of inductive effects and relative destabilisation of the dσ, dπ*, and dσ* molecular orbitals. Finally, the metal–metal stretching frequencies for four mixed metal dimers (MnRe and FeRe) are reported.

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LU, JING, XINWEI ZHANG et XIANGENG ZHAO. « ELECTRONIC PROPERTIES OF HETEROFULLERENES C59X (X=Si, O AND Be) ». Modern Physics Letters B 14, n^o 01 (10 janvier 2000) : 23–29. http://dx.doi.org/10.1142/s0217984900000057.

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It has been found in earlier calculations that by replacing one C atom with one N atom, one electron is doped in the lowest unoccupied molecular orbital (LUMO) of C60 while by replacing with one B atom, one hole is doped in the highest occupied molecular orbital (HOMO) of C60. In this paper, we have performed discrete-variational local density functional calculations on single silicon, oxygen and beryllium-substituted heterofullerenes. No carrier is doped in the C60-derived orbitals upon Si substitution except for the reduced LUMO–HOMO gap. Two electrons are doped in the LUMO of C60 upon O substitution and instead, two holes are doped in the HOMO of C60 upon Be substitution. Ionization potentials and electron affinities can be altered dramatically by substitution and in general, C60 becomes more reactive upon substitution.

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Chapitres de livres sur le sujet "Highest Occupied Molecular orbitals (HOMO) Offsets"

Parambil Safna Hussan, Kodakkat, Indulekha Jayarajan Jithin Raj, Sailaja Urpayil et Mohamed Shahin Thayyil. « Studies on Histamine H2-Receptor Antagonists by Using Density Functional Theory ». Dans Drug Design - Novel Advances in the Omics Field and Applications [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.95322.

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Density functional theory (DFT) is a quantum mechanical approach used to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. In this work, we have used DFT/B3LYP/6-31+G(d) level of theory to get insight into the molecular geometry and thermochemical properties of histamine H2-receptor antagonists. Histamine H2-receptor antagonists or H2 blockers are a group of pharmaceutical ingredients that reduce the amount of acid produced by the cells in the lining of the stomach. The potential H2 blockers include cimetidine, famotidine, nizatidine, and ranitidine. The detailed theoretical investigation on the listed H2 blockers in terms of their thermochemical parameters and global descriptive parameters revealed that, though famotidine is the best among them with highest Gibbs free energy, nizatidine showed higher biological activity with high softness, low hardness, and high electrophilicity index. The theoretical vibrational spectra of these four Histamine H2-receptor antagonists were analyzed and the infrared spectra of nizatidine was compared with the experimental IR spectra, and found to be good agreement with the experimental values. Further, frontier molecular orbitals especially the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were determined and the activation energy of the selected samples were calculated. In addition to this, the amorphisation technique were employed to enhance the solubility and bio availability of the best biologically active H2 blocker nizatidine using broadband dielectric spectroscopy.

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Actes de conférences sur le sujet "Highest Occupied Molecular orbitals (HOMO) Offsets"

Zhang, Qinqiang, Takuya Kudo et Ken Suzuki. « Theoretical Study of Electronic Band Structure of Dumbbell-Shape Graphene Nanoribbons for Highly-Sensitive Strain Sensors ». Dans ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-88431.

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The authors have proposed the formation of dumbbell-shape graphene nanoribbon (GNR) for developing various semi-conductive materials with metallic electrode at both ends. The novel dumbbell-shape structure, which has a center narrow part and wide parts to sandwich the narrow part, can be considered as a composite structure consisting of two single GNRs with different ribbon width. In this study, the electronic band structure of this dumbbell-shape GNR was analyzed by using the first principle calculation method. All the first-principles calculations were performed using DFT. Throughout these calculations, the electronic band structures, densities of states, and orbital distributions of the new dumbbell-shape structure GNR were examined to describe the electronic properties of dumbbell-shape GNRs and predict the performance of strain sensors. The band gap of dumbbell-shape GNRs is different to that of single GNRs. The magnitude of the band gap of the dumbbell-shape GNR depends on the combination of the single GNRs and the difference in the width of narrow part and wide parts. The main change to the band gap is attributed to a change in the orbital distributions of the lowest unoccupied molecular orbitals (LUMO) and the highest occupied molecular orbitals (HOMO). In addition, when a dumbbell-shape GNR undergoes a uniaxial tensile strain, its band gap showed high strain sensitivity as was expected. Therefore, the GNR material with a dumbbell-shape structure has great potential for use in highly sensitive strain sensors.

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