Theoretical study of the substituent effect on the hydrogen atom transfer mechanism of meta- and para-substituted benzenetellurols
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- 作者：Peter &Scaron ; korňa ; Peter Poliak ; Erik Klein ; Vladimí ; r Luke&scaron ; ; vladimir.lukes@stuba.sk" class="auth_mail" title="E-mail the corresponding author
- 关键词：Phenol ; Thiophenol ; Benzeneselenol ; Dipole moment ; Homolytic bond cleavage ; Spin density
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 March 2016
- 年：2016
- 卷：1079
- 期：Complete
- 页码：64-69
- 全文大小：532 K
文摘
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Benzenetellurol and its 14 para- and meta-substituted derivatives are investigated.
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MP2 and B3LYP methods are employed.
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Benchmark CCSD(T)/CBS calculations for TeH2 and CH3TeH molecules are performed.
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Two lower-lying electronic states (π-state and σ-state) are discussed.
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Dependence between Te–H BDE and Hammett constants is explored.