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

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 subst...
Ausführliche Beschreibung

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. Ausführliche Beschreibung