Theoretical investigation of 1,4-dioxane complexes with water in the <Emphasis Type="Italic">chair</Emphasis> conformation by semiempiric MNDO/PM3 method期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Theoretical investigation of 1,4-dioxane complexes with water in the chair conformation by semiempiric MNDO/PM3 method

Authors:	V. Yu. Buz’ko I. V. Sukhno V. T. Panyushkin D. N. Ramazanova

Affiliation:	(1) Kubanskii State University, Krasnodar

Abstract:	The structure and relative stability of 1,4-dioxane-water, (Diox)_n·(H₂O )_m (n = 1, 2, m = 1–6), molecular complexes have been calculated by semiempirical MNDO/PM3 method. A considerable variety of (Diox)_n·(H₂O )_m isomeric structures was stated. The mean energy of O_Diox…H_W-O_W hydrogen bond in (Diox)_n·(H₂O)_m complexes formed by 1,4-dioxane molecules in the chair conformation amounts to ?2.293 ± 0.210 kcal/mol with the average bond length 2.797 0.015 Å.

Keywords:	dioxane conformation chair boat mixtures dioxane-water MNDO/PM3
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