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31.
N. A. Voloshin A. V. Chernyshev A. V. Metelitsa I. M. Raskita E. N. Voloshina V. I. Minkin 《Russian Chemical Bulletin》2005,54(3):705-710
The reaction of 2-hydroxy-3-(4,5-diphenyl-1,3-oxazol-2-yl)-1-naphthaldehyde with 1,2,3,3-tetramethyl-3H-indolium perchlorate afforded photochromic spiro[indoline-2,3′-naphthopyran] containing a 4,5-diphenyloxazole group in position 5′ of the naphthopyran fragment. The merocyanine form of the spiropyran gave complexes with bivalent heavy cations.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 693–697, March, 2005. 相似文献
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A. A. Milov R. M. Minyaev V. A. Gurashvili V. I. Minkin 《Russian Journal of Inorganic Chemistry》2016,61(10):1281-1291
Clusters of atmospheric gases (N2, CO, Ar) of different composition comprising 11 and 13 molecules have been systematically studied by means of MP2(full)/6-311+G** calculations. The effect of a meduim (a nitrogen or carbon monoxide atmosphere) on the properties of the gas molecule dimers has been revealed, and general trends in the formation of large clusters have been determined. 相似文献
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Quantum chemical study of mixed-ligand (1: 1) adducts of tetracoordinated cobalt complexes (diketonates, bis-aminovinylketonates, and bis-salicylaldiminates) with pyrene-4,5-diimines using density functional theory (DFT B3LYP*/6-311++G(d,p)) revealed compounds possessing valence tautomeric properties. The mechanisms of intramolecular electron transfer accompanied by changing magnetic properties of the complexes under consideration were studied. It was shown that the variation of substituents at the nitrogen atoms of the diimine ligand and the donor groups in the cobalt bischelate, as well as the annulation of five- and six-membered rings to the azomethine fragment exerts a considerable influence on the stability of the formed adducts and the energy difference between their low- and high-spin isomers. 相似文献
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Russian Journal of General Chemistry - Density functional theory method UB3LYP*/6-311++G(d,p) has been applied to the study of geometry, energy, and magnetic characteristics of the isomers of... 相似文献
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D. V. Steglenko I. S. Ryzhkina A. I. Konovalov A. G. Starikov V. I. Minkin 《Russian Chemical Bulletin》2014,63(1):54-59
Self-association of α-tocopherol molecules in the gas phase was simulated using quantum chemical calculations in the B3LYP/6-31G(d,p)/6-31G(d) approximation. The influence of electric field on the energy characteristics of oligomerization of α-tocopherol was also considered. 相似文献
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Adducts based on the cobalt azomethine bis-chelates and acenaphthene-1,2-diimines have been studied using the density functional theory method [DFT B3LYP*/6-311++G(d,p)]. It has been shown that the stability of the formed complexes with respect to dissociation and the ability to demonstrate valence tautomeric properties can be controlled by functionalization of the ligands. Compounds have been revealed whose magnetic properties vary due to intramolecular redox process. 相似文献
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V. I. Minkin A. V. Tkachuk M. E. Kletskii D. V. Steglenko V. A. Voronina S. V. Kurbatov 《Russian Chemical Bulletin》2013,62(2):464-470
Neutral aromatic electrophiles, such as trinitrobenzene and dinitrobenzofuroxane, covalently bound to the furotroponimine moiety form intramolecular through-space charge-transfer π-complexes both in solution and in the crystalline state. The kinetic and activation parameters of stereodynamic processes were determined by dynamic NMR spectroscopy. These parameters provide quantitative estimates of the kinetic stability of the p-complexes. The electronic and geometric characteristics of the π-complexes were calculated by the B3LYP/6-31G** method. 相似文献