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Computer simulation of conformational transformations of 1,3-dioxanes and their 2-sila and 2-bora analogs

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Abstract

The review considers the results of computer simulation of conformational transformations of 1,3-dioxanes, 1,3,2-dioxaborinanes, and 1,3-dioxa-2-silacyclohexanes in terms of HF, DFT, and MP2 quantum chemical approximations. The effect of intermolecular association with water and other substrates on the conformational transformations is discussed.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, 450000, Bashkortostan, Russia

    V. V. Kuznetsov

  2. Ufa State Petroleum Technological University, Ufa, Bashkortostan, Russia

    V. V. Kuznetsov

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  1. V. V. Kuznetsov
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Dedicated to the memory of my Teacher, Professor Andrei Ivanovich Gren’

Original Russian Text © V.V. Kuznetsov, 2014, published in Zhurnal Organicheskoi Khimii, 2014, Vol. 50, No. 9, pp. 1247–1265.

Valerii Vladimirovich Kuznetsov was born in 1949 in Rostov-on-Don. In 1971 he graduated with honor from the Faculty of Chemistry, Mechnikov Odessa State (presently National) University. Since 1975 till 2000 he worked as researcher at the Bogatskii Physicochemical Institute, National Academy of Sciences of Ukraine (Odessa). Candidate of chemical sciences since 1983 (under the guidance of Prof. A.I. Gren’). Since 2000 V.V. Kuznetsov is engaged in research and teaching work at the Ufa State Petroleum Technological University. Doctor of chemical sciences since 2002. Since 2007 till 2010 he worked as leading researcher and scientific secretary at the Institute of Molecular and Crystal Physics, Ufa Research Center, Russian Academy of Sciences. Since 2011, Professor at the Physics Department, Ufa State Aviation Technical University. V.V. Kuznetsov is author of more than 430 publications.

Fields of scientific interest: chemistry and stereochemistry of saturated six-membered heterocycles, computer simulation of the structure of small molecules inside nanosized cluster cavities.

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Kuznetsov, V.V. Computer simulation of conformational transformations of 1,3-dioxanes and their 2-sila and 2-bora analogs. Russ J Org Chem 50, 1227–1246 (2014). https://doi.org/10.1134/S1070428014090012

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