Theoretical investigation of 1,4-dioxane complexes with water in the chair conformation by semiempiric mndo/pm3 method

被引：14

作者：

Buz'ko, V. Yu. ^{[1
]}

Sukhno, I. V. ^{[1
]}

Panyushkin, V. T. ^{[1
]}

Ramazanova, D. N. ^{[1
]}

机构：

[1] Kuban State Univ, Krasnodar 350751, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2005年 / 46卷 / 04期

关键词：

dioxane; conformation; chair; boat; mixtures dioxane-water; MNDO/PM3;

D O I：

10.1007/s10947-006-0176-0

中图分类号：

O61 [无机化学];

学科分类号：

070301 [无机化学]; 081704 [应用化学];

摘要：

The structure and relative stability of 1,4-dioxane-water, (Diox)(n)center dot(H2O)(m) (n = 1, 2, m = 1-6), molecular complexes have been calculated by semiempirical MNDO/PM3 method. A considerable variety of (Diox)(n)center dot(H2O)(m) isomeric structures was stated. The mean energy of O-Diox...H-W-O-W hydrogen bond in (Diox)(n)center dot(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 angstrom.

引用

页码：596 / 602

页数：7

共 40 条

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The ionization potential and ground state cation vibrational structure of 1,4-dioxane [J].