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Journal of Structural Chemistry

2009 year, number 5

PATHWAYS OF CONFORMATIONAL ISOMERIZATION of 4-PHENYL-1,3-DIOXANE

V. V. Kuznetsov, A. E. Kuramshina, S. A. Bochkor
Keywords: 4-phenyl-1,3-dioxane, conformer, minimum of the potential energy surface, twist-form, quantum chemistry
Pages: 960-962

Abstract

A study of the potential energy surface of 4-phenyl-1,3-dioxane by non-empirical quantum chemical RHF/STO-3G and 6-31G(d) approximations reveals six energetically inequivalent pathways of conformational isomerization of equatorial and axial chair forms.