Quantum-chemical study of 1,3-dioxane complexes with two water molecules

被引：2
|
作者：
Kuramshina, A. E. [1 ]
Kuznetsov, V. V. [1 ,2 ]
机构：
[1] Ufa State Univ Oil Engn, Ufa, Russia
[2] Russian Acad Sci, Ufa Sci Ctr, Inst Phys Mol & Crystals, Ufa 450075, Russia
来源：
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2010年 / 46卷 / 05期
基金：
俄罗斯基础研究基金会;
关键词：
Potential Energy Surface; Water Dimer; Conformational Isomerization; Chair Conformer; Main Minimum;
D O I：
10.1134/S1070428010050118
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
Methods PM3, RHF/6-31G(d), and MP2/6-31G(d)//RHF/6-31G(d) were used in calculation of the energy of formation of five 1,3-dioxane complexes with two water molecules formed through hydrogen bonds. The study of the conformational properties of the most stable associate revealed two routes of the chair-chair conformation isomerization. It was shown that the difference between the minima on the potential energy surface in this gase increased, and the barriersto the interconversion decreased as compared to the calculated values for the isolated molecule of 1,3-dioxane.
引用
收藏
页码：665 / 669
页数：5
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