Conformational Analysis of 4,4-Dimethyl-1,3-dioxane

被引：1
|
作者：
Faizullin, M. G. [1 ,2 ]
Mamleev, A. Kh. [2 ]
机构：
[1] Ufa State Petr Technol Univ, Ufa 450062, Bashkortostan, Russia
[2] Russian Acad Sci, Ufa Res Ctr, Inst Mol & Crystals Phys, Ufa 450075, Bashkortostan, Russia
来源：
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2011年 / 47卷 / 03期
基金：
俄罗斯基础研究基金会;
关键词：
POTENTIAL-ENERGY SURFACE; 1,3-DIOXANE;
D O I：
10.1134/S1070428011030213
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The potential energy surface of 4,4-dimethyl-1,3-dioxane molecule was analyzed in terms of the density functional theory at the PBE/cc-pVDZ and B3PW91/aug-cc-pVDZ levels. Eight energy minima were revealed with account taken of enantiomeric structures, the corresponding transition states were found, and the most probable chair-chair conformational isomerization pathways were proposed.
引用
收藏
页码：446 / 449
页数：4
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