Bibliographies thématiques / Intramolecular π-dimer

Littérature scientifique sur le sujet « Intramolecular π-dimer »

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Publié le 4 mai 2024

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Articles de revues sur le sujet "Intramolecular π-dimer"

Zhang, Mingzhen, Ryan Maloney, Hyunbum Jang et Ruth Nussinov. « The mechanism of Raf activation through dimerization ». Chemical Science 12, n^o 47 (2021) : 15609–19. http://dx.doi.org/10.1039/d1sc03444h.

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Rivera, Augusto, Jicli José Rojas, Jaime Ríos-Motta et Michael Bolte. « Crystal structure of 1-[(2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin-2-yl)methyl]naphthalen-2-ol : a possible candidate for new polynaphthoxazine materials ». Acta Crystallographica Section E Crystallographic Communications 71, n^o 9 (26 août 2015) : 1089–92. http://dx.doi.org/10.1107/s2056989015015583.

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In the title compound, C23H19NO2, an oxazine Mannich base derivative, the oxazine ring has a half-chair conformation. The 2-hydroxynaphthalen-1-yl substituent is placed in an axial position. There is an intramolecular O—H...N hydrogen bond, forming anS(6) graph-set motif. In the crystal, molecules are connected by a pair of C—H...π interactions into an inversion dimer, which is reinforced by another pair of weak C—H...π interactions. The dimers are linked by a π–π interaction [centroid-centroid distance = 3.6268 (17) Å], consolidating a column along theaaxis. Furthermore, the columns interact with each other by a weak C—H...π interaction, generating a three-dimensional network.

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Xu, Dong-Yan, Ying Liu, Ming-Li Liu, Jun-Fa Wei et Jian-Min Dou. « [2-Oxido-1-naphthaldehyde (2-hydroxybenzoyl)hydrazonato]pyridinecopper(II) ». Acta Crystallographica Section E Structure Reports Online 62, n^o 4 (3 mars 2006) : m671—m673. http://dx.doi.org/10.1107/s1600536806006696.

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The approximately planar complex molecule, [Cu(C18H12N2O3)(C5H5N)], contains one L 2− ligand (L 2− is the dianion of 2-hydroxy-1-naphthaldehyde 2-hydroxybenzoylhydrazone), one Cu atom and one pyridine molecule. The Cu centre shows square-planar N2O2Cu coordination. The tridentate dianion has an intramolecular N...H—O hydrogen bond. Each pair of adjacent molecules is linked together by π–π stacking and Cu...N interactions, which lead to the existence of a dimer. Owing to C—H...O hydrogen bonds, these dimers are further assembled into a two-dimensional framework.

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Kubono, Koji, Taisuke Matsumoto et Masatsugu Taneda. « Crystal structure of 4-bromo-N-[(3,6-di-tert-butyl-9H-carbazol-1-yl)methylidene]aniline ». Acta Crystallographica Section E Crystallographic Communications 75, n^o 10 (10 septembre 2019) : 1429–31. http://dx.doi.org/10.1107/s2056989019012374.

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In the title compound, C27H29BrN2, the carbazole ring system is essentially planar, with an r.m.s. deviation of 0.0781 (16) Å. An intramolecular N—H...N hydrogen bond forms an S(6) ring motif. One of the tert-butyl substituents shows rotational disorder over two sites with occupancies of 0.592 (3) and 0.408 (3). In the crystal, two molecules are associated into an inversion dimer through a pair of C—H...π interactions. The dimers are further linked by another pair of C—H...π interactions, forming a ribbon along the c-axis direction. A C—H...π interaction involving the minor disordered component and the carbazole ring system links the ribbons, generating a network sheet parallel to (100).

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El-Brollosy, Nasser R., Mohamed I. Attia, Hazem A. Ghabbour, Suchada Chantrapromma et Hoong-Kun Fun. « 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1H,3H)dione ». Acta Crystallographica Section E Structure Reports Online 68, n^o 4 (10 mars 2012) : o1031—o1032. http://dx.doi.org/10.1107/s1600536812009841.

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In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethylbenzyl substituent, whereas it is nearly parallel to the benzene ring of the phenethoxymethyl unit, with a dihedral angle of 8.17 (8)°. An intramolecular C—H...O hydrogen bond generates anS(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—H...O hydrogen bonds into an inversionR22(8) dimer. These dimers are stacked along thebaxis through π–π interactions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—H...π interactions are also present.

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Borbulevych, Oleg Ya. « [1-(Benzylsulfonyl)-3-(4-nitrophenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl](4-bromophenyl)methanone 2-methylpropanol hemisolvate ». Acta Crystallographica Section E Structure Reports Online 63, n^o 3 (21 février 2007) : o1372—o1374. http://dx.doi.org/10.1107/s1600536807007143.

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In the title compound, C28H22BrN3O5S·0.5C4H10O, the tetrahydropyrazine ring adopts a distorted half-chair conformation. The bromobenzaldehyde substituent has an axial orientation, while the 4-nitrophenyl group is in an equatorial position. The benzene rings of these substituents are not parallel, but are partially involved in intramolecular π–π stacking. In the crystal structure, the methanone molecules form a centrosymmetric dimer via intermolecular N—H...O hydrogen bonds.

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Ostrowska, Katarzyna, Davide Ceresoli, Katarzyna Stadnicka, Marlena Gryl, Marco Cazzaniga, Raffaella Soave, Bogdan Musielak et al. « π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene ». IUCrJ 5, n^o 3 (18 avril 2018) : 335–47. http://dx.doi.org/10.1107/s2052252518001987.

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The structural origin of absorption and fluorescence anisotropy of the single crystal of the π-conjugated heterocyclic system 5,6,10b-triazaacephenanthrylene, TAAP, is presented in this study. X-ray analysis shows that the crystal framework in the space group P\overline{1} is formed by centrosymmetric dimers of face-to-face mutually oriented TAAP molecules joined by π–π non-covalent interactions. The conformation of the TAAP molecule is stabilized by intramolecular C—H...N(sp 2), N(sp 2)H...π(CN), and C—H...O(sp 2) hydrogen bonds. The presence of weak π–π interactions is confirmed by quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analysis. The analysis of the optical spectra of TAAP in solution and in the solid state does not allow the specification of the aggregation type. DFT calculations for the dimer in the gas phase indicate that the lowest singlet excitation is forbidden by symmetry, suggesting H-type aggregation, even though the overall absorption spectrum is bathochromically shifted as for the J-type. The experimental determination of the permanent dipole moment of a TAAP molecule in 1,4-dioxane solution indicates the presence of the monomer form. The calculated absorption and emission spectra of the crystal in a simple approximation are consistent with the experimentally determined orientation of the absorption and emission transition dipole moments in TAAP single crystals. The electrostatic interaction between monomers with a permanent dipole moment (ca 4 D each) could result in the unusual spectroscopic JH-aggregate behaviour of the TAAP dimer.

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Alcantara Emiliano, Sannyele, Sheyla Welma Duarte Silva, Mariano Alves Pereira, Valeria R.dos Santos Malta et Tatiane Luciano Balliano. « Crystal structure and conformational analysis of 2-hydroxy-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione ». Acta Crystallographica Section E Crystallographic Communications 72, n^o 2 (16 janvier 2016) : 188–90. http://dx.doi.org/10.1107/s2056989015024755.

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In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalenedione ring. The ring-to-chain C—C—C—C torsion angles are 50.7 (3), −176.6 (2) and 4.9 (4)°. An intramolecular methyl–hydroxy C—H...O hydrogen bond is present. In the crystal, molecules are primarily connected by intermolecular O—H...O hydrogen bonds, forming a centrosymmetric cyclic dimer motif [graph setR22(10)]. Also present is a weak intermolecular C—H...O hydrogen bond linking the dimers and a weak π–π ring interaction [ring centroid separation = 3.7862 (13) Å], giving layers parallel to (10-3).

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Okuda, Kensuke, Hiromi Watanabe, Takashi Hirota, Kazuma Gotoh et Hiroyuki Ishida. « [(Z)-2-(3-Methyl-1,2,4-oxadiazol-5-yl)-2-(1-naphthyl)ethenylamino]formaldehyde oxime 1,4-dioxane hemisolvate ». Acta Crystallographica Section E Structure Reports Online 63, n^o 11 (5 octobre 2007) : o4261—o4262. http://dx.doi.org/10.1107/s1600536807048301.

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In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime molecules and one solvent molecule. Each oxime molecule has intramolecular N—H...O and N—H...N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent molecules are connected to each other by O—H...N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C—H...O, C—H...N and C—H...π interactions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid–centroid distance of 3.6234 (9) Å and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.

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Bambi-Nyanguile, Sylvie-Mireille, Peter Mangwala Kimpende, Bernard Pirotte et Luc Van Meervelt. « N-tert-Butyl-N′-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA2receptor antagonist ». Acta Crystallographica Section C Crystal Structure Communications 69, n^o 8 (13 juillet 2013) : 901–3. http://dx.doi.org/10.1107/s010827011301771x.

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The title compound, C19H21N3O4S, crystallizes in the space groupP2/cwith two molecules in the asymmetric unit. The conformation of both molecules is very similar and is mainly determined by an intramolecular N—H...O hydrogen bond between a urea N atom and a sulfonyl O atom. The O and second N atom of the urea groups are involved in dimer formationviaN—H...O hydrogen bonds. The intramolecular hydrogen-bonding motif and conformation of the C—SO2—NH(C=O)—NH—C fragment are explored and compared using the Cambridge Structural Database and theoretical calculations. The crystal packing is characterized by π–π stacking between the 5-cyanobenzene rings.

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Thèses sur le sujet "Intramolecular π-dimer"

Iordache, Adriana. « Activation par transfert d'électron : applications aux systèmes commutables et à l'ingénierie moléculaire ». Phd thesis, Grenoble, 2010. http://www.theses.fr/2010GRENV056.

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Ce mémoire s'articule autour de deux aspects complémentaires des processus qui accompagnent le transfert d'électron. Le cœur de ce projet concerne la valorisation de l'électrochimie moléculaire comme technique d'activation dans deux directions : activation de processus mécaniques ou de mouvements moléculaires dans des architectures commutables pour lesquelles un transfert d'électron fournit l'impulsion tout en permettant le contrôle et la lecture de l'état d'un système dynamique, et activation de processus chimiques pour lesquels l'électrochimie est exploitée en ingénierie moléculaire pour élaborer des molécules complexes et proposer une alternative efficace aux méthodes classiques de la synthèse organique. Le fil conducteur « activation électrochimique » est déroulé autour deux grandes classes de composés : les -dimères de dérivés du viologène et les macrocycles conjugués à base de pyrrole. Dans la première partie de ce mémoire, nous présenterons nos résultats en matière de systèmes moléculaires commutables dont les mouvements intramoléculaires et les propriétés sont activés et contrôlés par simple transfert d'électron tandis que la deuxième partie est centrée sur l'ingénierie électrochimique de porphyrines étendues
One of the most important key to the development of nanosciences lies in our ability to monitor, modify or control nanometric materials. The addition or removal of electrons to or from given molecular objects can find useful applications in numerous arena of nanosciences: as signal transcription of interactions processes, as impulse to trigger conformational, configurational or directional mechanical changes at the molecular level or even as a way to control and activate the reactivity of molecular building blocks in organic synthesis. This work deals with two complementary processes associated to electron transfer: molecular movements in switchable architectures and activation of molecular building blocks to form conjugated macrocyclic structures The first part of this research work is devoted to the synthesis of porphyrin-based molecular tweezers and of ferrocene-based molecular pivots. The dynamic properties of these switchable molecular objects; relying on reversible π-dimerization processes, have been investigated by spectroscopic, electrochemical and spectroelectrochemical methods. In the second part of this manuscript we show few examples of electrochemically driven synthetic procedures for preparation of expanded porphyrins. Unlike chemical oxidants, which must often be tested empirically for a given transformation, under electrochemical conditions, one has the opportunity to tune the reactivity of the pyrrole-based reagent via the choice of anodic voltage. We especially established that the use of bipyrrole allows for the clean and high-yield production of cyclo[8]pyrrole; the requisite electrochemically-induced cyclization of four bipyrrole building blocks likely involving an electrolyte-based templating effect. The success of this approach leads us to propose that analogous electrochemical oxidation processes could be used to generate a range of new expanded porphyrin products

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