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.

引用

页码：64 / 69

页数：6

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