APPLICATION OF EMPIRICAL AND QUANTUM-CHEMICAL COMPUTATIONAL METHODS IN THE DETERMINATION OF THE FREE CONFORMATIONAL ENERGY OF SUBSTITUENTS IN 1,3-DIOXANES

Authors

  • В. В. Кузнецов Ufa State Oil Technical University, Ufa 450062
  • Е. А. Алексеева A. V. Bogatsky Physico-Chemical Institute, National Academy of Sciences of Ukraine, Odessa 65080

Keywords:

1,3-dioxane, conformational equilibrium, free conformational energy

Abstract

The advantages and disadvantages of empirical and quantum-chemical methods for the determination of the free conformational energy of methyl and phenyl substituents at the C(4) and C(5) atoms of the ring in the molecules of 1,3-dioxanes are analyzed.

How to Cite
Kuznetsov, V. V.; Alekseeva, E. A. Chem. Heterocycl. Compd. 2003, 39, 713. [Khim. Geterotsikl. Soedin. 2003, 839.]

For this article in the English edition, see DOI https://doi.org/10.1023/A:1025630709170

Downloads

Published

2003-06-25

Issue

No. 6 (2003)

Section

Original Papers