Conformational preference of perhydro-1,3,2-dioxazine inside nanotubes

被引：0
|
作者：
V. V. Kuznetsov
机构：
[1] Ufa State Aviation Technical University,
[2] Ufa State Petroleum Technological University,undefined
来源：
Russian Journal of General Chemistry | 2014年 / 84卷
关键词：
General Chemistry; Imaginary Frequency; Conformational Preference; Heterocyclic Molecule; Main Minimum;
D O I：
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中图分类号：
学科分类号：
摘要：
Conformational changes of perhydro-1,3,2-dioxazine in open single-walled carbon nanotubes have been studied by hybrid DFT PBE/3z method. It was established that relative stability of equatorial and axial chair conformers of encapsulated molecule has been inverted, the latter form becoming favorable. In this case the barrier of pyramidal inversion of nitrogen atom has been slightly de
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页码：525 / 530
页数：5
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