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.

引用

页码：473 / 483

页数：11

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