Výsledky vyhledávání - "B. Ya. Simkin"

ChemInform Abstract: The Concept of Aromaticity in Heterocyclic Chemistry

Autor: Vladimir I. Minkin, B. Ya. Simkin, M. N. Glukhovtsev

Publikováno v: ChemInform. 24

Publisher Summary This chapter reviews that the concept of aromaticity is one of the most general but also controversial constructs. The aim of this chapter is to review a critical analysis of various criteria of aromaticity, and the indices quantify

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https://doi.org/10.1002/chin.199351340

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Simulation of organic nonelectrolytes in water and tetrachloromethane by the monte carlo method. New data on the thermodynamics of dissolution

Autor: V. N. Levchuk, I. I. Sheikhet, B. Ya. Simkin

Publikováno v: Journal of Structural Chemistry. 32:665-674

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7aae0b91d4f6fe5469c4944933d2f115
https://doi.org/10.1007/bf00752993

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Critical compilation of physical properties of short-lived intermediates: Carbenes and carbene analogues (Technical Report)

Autor: M. P. Egorov, P. S. Zuev, Vladimir I. Minkin, A. I. Ioffe, L. G. Menchikov, Oleg M. Nefedov, M. N. Glukhovstev, B. Ya. Simkin

Publikováno v: Pure and Applied Chemistry. 64:265-314

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https://doi.org/10.1351/pac199264020265

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Tunnelling effects in the double proton transfer reaction of 2,5-dihydroxy-1,4-benzoquinone

Autor: V.M. Mamaev, Ye.B. Gluz, B. Ya. Simkin, M.S. Topaler, Vladimir I. Minkin

Publikováno v: Journal of Molecular Structure: THEOCHEM. 236:393-401

Two dynamic models were used to investigate the double proton transfer reaction of 2,5-dihydroxy-1, 4-benzoquinone. The stationary points of the potential energy surface were located using the AM1 method. A model two-dimensional potential surface bas

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https://doi.org/10.1016/0166-1280(91)80029-8

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Photo- and thermochromic spirans. 18. Theoretical study of the mechanisms of the photocolorization and photodecolorization of 2H-pyrans and their structural analogs. Triplet state

Autor: Vladimir I. Minkin, V.A. Pichko, S. P. Makarov, B. Ya. Simkin

Publikováno v: Chemistry of Heterocyclic Compounds. 27:250-255

The critical sections of the potential-energy surface of the excited first triplet state (T1) of the electrocyclic cyclization of compounds that contain a 2H-pyran ring were studied by means of the semiempirical MINDO/3 method. A theoretical explanat

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https://doi.org/10.1007/bf00474222

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Theoretical investigation of changes in the thermodynamic properties of water in the region near an electrode upon the discharge of an hydroxonium ion

Autor: I. I. Sheikhet, L. L. Edel'shtein, B. Ya. Simkin

Publikováno v: Theoretical and Experimental Chemistry. 26:561-565

A method for investigating solutions in the region near an electrode has been developed in the framework of the Monte Carlo method. The energies of the reorganization of water upon the transfer of an electron to a hydroxonium ion from the unpolarized

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https://doi.org/10.1007/bf00531911

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Thermodynamic properties of infinitely dilute solutions as functions of the electrostatic interactions between molecules. Modeling conformational rotation in a polar solvent by the Monte Carlo method

Autor: V. N. Levchuk, I. V. Dorogan, B. Ya. Simkin, I. I. Sheikhet

Publikováno v: Journal of Structural Chemistry. 31:913-919

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https://doi.org/10.1007/bf00752163

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Monte Carlo method in the theory of solutions

Autor: B. Ya. Simkin, Igor I. Sheykhet

Publikováno v: Computer Physics Reports. 12:69-133

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https://doi.org/10.1016/0167-7977(90)90006-r

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Quantum chemical study of the structure of tetrasilacyclobutadiene, its dication, and dianion

Autor: Mikhail N. Glukhovtsev, B. Ya. Simkin, Vladimir I. Minkin

Publikováno v: Journal of Structural Chemistry. 30:886-894

MINDO/3 calculations have indicated the instability of the D 2h planar geometrical configuration of tetrasilacyclobutadiene relative both to pyramidalization of the silicon atoms with the formation of a nonplanar C 2h structure and acoplanarization o

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https://doi.org/10.1007/bf00752784

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