Substituent effect in O-H•••Se hydrogen bond-Density Functional Theory study of para-substituted phenol-SeH2 complexes

被引：10

作者：

Schamnad, Sanjeed ^{[1
]}

Chakraborty, Shamik ^{[1
]}

机构：

[1] Birla Inst Technol & Sci, Dept Chem, Pilani 333031, Rajasthan, India

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 622卷

关键词：

SPECTROSCOPY; RESONANCE; CLUSTERS;

D O I：

10.1016/j.cplett.2015.01.012

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：

Complexes between para-substituted phenol and SeH2 are characterized in the electronic ground state by B3LYP, B3PW91, and wB97xD levels of calculations using 6-311++G(3df,3pd) basis set. Various substituents (-NH2, -OH, -CH3, -F, -Cl, -CN, and -NO2) are used to investigate the electronic substituent effect on intermolecular O-H center dot center dot center dot Se hydrogen bond. Electron withdrawing para-substituent increases hydrogen bond interaction energy and red shift in O-H stretching frequency. Stabilization energy of O-H center dot center dot center dot Y hydrogen bond are similar in complexes of phenol with YH2 (Y= S and Se), whereas it is almost twice when Y= O. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：28 / 33

页数：6

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