Investigation of structural and conformational equilibrium of Oxacalix[4]arene: A density functional theory approach

被引：22
作者：
Athar, Mohd. [1 ]
Lone, Mohsin Yousuf [1 ]
Jha, Prakash Chandra [2 ]
机构：
[1] Cent Univ Gujarat, CCG CUG, Sch Chem Sci, Sect 30, Gandhinagar 382030, India
[2] Cent Univ Gujarat, CCG CUG, Ctr Appl Chem, Sect 30, Gandhinagar 382030, India
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2017年 / 237卷
关键词：
Conformation; DFT; Salvation; Calix[4]arene; Dispersion; NBO; AUXILIARY BASIS-SETS; VIBRATIONAL-SPECTRA; KINETIC STABILITY; CHARGE-TRANSFER; DFT; COMPLEXATION; NMR; TRANSITION; CONE; MACROCYCLES;
D O I：
10.1016/j.molliq.2017.04.065
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
High level theoretical calculations were employed to study the structural and conformational equilibrium of the Oxacalix[4]arenes. We have proposed that the replacement of methylene bridges with the oxygen atoms stabilizes 1,3-Alternate conformer predominantly. Furthermore, assessment of conformational equilibrium was explored in gaseous as well as salvation phases. The role of dispersion forces, possibility of complexation, distribution of electrostatic-potential, population analysis, substitution effects that are crucial for the analyte recognition were also discussed. (C) 2017 Elsevier B.V. All rights reserved.
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收藏
页码：473 / 483
页数：11
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