Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups

被引：0
|
作者：
D. V. Steglenko
I. S. Ryzhkina
A. I. Konovalov
A. G. Starikov
V. I. Minkin
机构：
[1] Southern Federal University,Institute of Physical and Organic Chemistry
[2] Russian Academy of Sciences,A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center
[3] Russian Academy of Sciences,Southern Research Center
来源：
Russian Chemical Bulletin | 2016年 / 65卷
关键词：
tetrathiacalix[4]arene; tetraoxacalix[4]arene; self-association; hydrogen-bonded complexes; B3LYP/6-31G(d,p) calculations; biologically active compounds;
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摘要：
The self-assembly of tetrathiacalix[4]arene and tetraoxacalix[4]arene molecules functionalized by hydrazide groups was studied by DFT calculations at B3LYP/6-31G(d,p) level. The calculations were performed for the cone and 1,3-alternate conformations. The associates of calix[4]arenes in the cone conformation are stabilized by multiple hydrogen bonds with inclusion of all hydrazide groups in the formation of the globule, which suppresses the formation of extended structures.
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页码：47 / 53
页数：6
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