Theoretical study of the substituent effect on the hydrogen atom transfer mechanism of meta- and para-substituted benzenetellurols

被引：1
|
作者：
Skorna, Peter [1 ]
Poliak, Peter [1 ]
Klein, Erik [1 ]
Lukes, Vladimir [1 ]
机构：
[1] Slovak Univ Technol Bratislava, Fac Chem & Food Technol, Inst Phys Chem & Chem Phys, Radlinskeho 9, SK-81237 Bratislava, Slovakia
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2016年 / 1079卷
关键词：
Phenol; Thiophenol; Benzeneselenol; Dipole moment; Homolytic bond cleavage; Spin density; BOND-DISSOCIATION ENTHALPIES; SE-H BOND; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; SELENIUM; PHENOLS; THIOPHENOLS; DFT/B3LYP; CHEMISTRY; ELECTRON;
D O I：
10.1016/j.comptc.2016.01.014
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：
The density functional theory and ab initio MP2 approach was used for the investigation of benzenetellurol and its mono-substituted derivatives. Contrary to the phenol and thiophenol, the gas-phase geometry of C6H5TeH is not planar. Analogously to the benzeneselenol, the benzenetellurol radical exhibits two different lower-lying electronic states. The ROB3LYP//UB3LYP/aug-cc-pVTZ-(PP) bond dissociation enthalpy (BDE) corresponding to the lowest-lying pi-state is 281 kJ mol(-1) and the BDE(Te-H) of the sigma-state is 296 kJ mol(-1). Finally, the substituent effect on the BDE(Te-H) for fourteen meta- and para-substituted benzenetellurols was discussed with respect to the congener C6H5XH (X = O, S, Se) derivatives. (C) 2016 Elsevier B.V. All rights reserved.
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页码：64 / 69
页数：6
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