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

共 50 条

[31] Kinetic study of the hydrogen abstraction reaction H2O2+H → H2+HO2 by ab initio and density functional theory calculations
Tarchouna, Y
Bahri, M
Jaïdine, N
Ben Lakhdar, Z
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 758 (01): : 53 - 60
[32] Density functional study of the mechanism of C≡C, O-H, and N-H bond activation at the Pd=X (X = Sn, Si, C) bonds of the (PH3)2Pd=XH2 complexes
Matsubara, T
ORGANOMETALLICS, 2001, 20 (07) : 1462 - 1471
[33] Insights into the effect of Pt doping of Cu(110)/H2O for methanol decomposition: a density functional theory study
Zhang, Yong-Chao
Zuo, Zhi-Jun
Ren, Rui-Peng
Lv, Yong-Kang
RSC ADVANCES, 2016, 6 (110) : 109124 - 109131
[34] Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states
Wei, Ning-Ning
Hao, Ce
Xiu, Zhilong
Qiu, Jieshan
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (32) : 9445 - 9451
[35] Density Functional Theory Study of the Ionic Liquid [emim]OH and Complexes [emim]OH(H2O)n (n=1,2)
Zhixiang Song
Haijun Wang
Lijuan Xing
Journal of Solution Chemistry, 2009, 38 : 1139 - 1154
[36] Density Functional Theory Study of the Ionic Liquid [emim]OH and Complexes [emim]OH(H2O) n (n=1,2)
Song, Zhixiang
Wang, Haijun
Xing, Lijuan
JOURNAL OF SOLUTION CHEMISTRY, 2009, 38 (09) : 1139 - 1154
[37] Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP)
Sékou Diomandé
Affoué Lucie Bédé
Soleymane Koné
El-Hadji Sawaliho Bamba
Journal of Molecular Modeling, 2019, 25
[38] Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP)
Diomande, Sekou
Bede, Affoue Lucie
Kone, Soleymane
Bamba, El-Hadji Sawaliho
JOURNAL OF MOLECULAR MODELING, 2019, 25 (12)
[39] Density Functional Theory Study of the Reaction between d0 Tungsten Alkylidyne Complexes and H2O: Addition versus Hydrolysis
Chen, Ping
Zhang, Linxing
Xue, Zi-Ling
Wu, Yun-Dong
Zhang, Xinhao
INORGANIC CHEMISTRY, 2017, 56 (12) : 7111 - 7119
[40] Synergistic Effect of Coordination Fields and Hydrosolvents on the Single -Atom Catalytic Property in H2O2 Synthesis: A Density Functional Theory Study
Zhang, Wei
Sun, Fu-Li
Fang, Qiao-Jun
Yu, Yi-Fan
Pan, Jin-Kong
Wang, Jian-Guo
Zhuang, Gui-Lin
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (05): : 2349 - 2364

← 1 2 3 4 5 →