Microwave spectrum and dft calculations of 4,4-dimethyl-1,3-dioxane

被引：1
|
作者：
Mamleev A.Kh. [1 ]
Galeev R.V. [1 ]
Faizullin M.G. [1 ]
机构：
[1] Institute of Molecules and Crystals Physics, Ufa Research Center
来源：
Journal of Structural Chemistry | 2011年 / 52卷 / 2期
基金：
俄罗斯基础研究基金会;
关键词：
4,4-dimethyl-1,3-dioxane; Microwave spectrum; Quantum chemistry; Structure;
D O I：
10.1134/S0022476611020272
中图分类号：
学科分类号：
摘要：
In the microwave spectrum of 4,4-dimethyl-1,3-dioxane, the rotational transitions of a, b, and c types with J ≤ 54 are identified in the ground vibrational state of the molecule in the frequency range of 12 GHz to 37 GHz. Rotational constants, quartic centrifugal distortion constants, and the dipole moment of the molecule are determined. The revealed transitions are found to belong to the chair conformer. The B3PW91/aug-cc-pVDZ method is used to calculate the geometric parameters of 1,3-dioxane, 4-methyl-1,3- dioxane, and 4,4-dimethyl-1,3-dioxane. Alkyl substitution is shown to cause changes in the geometry of the 1,3-dioxane core. © 2011 by A. Kh. Mamleev, R. V. Galeev, and M. G. Faizullin.
引用
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页码：432 / 435
页数：3
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