The quadrapolar character of the Markovnikov reaction transition state
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- 作者：Stefan Franzena ; franzen@ncsu.edu" class="auth_mail" title="E-mail the corresponding author ; Kristin H. Cochrana ; James Wenga ; Libero Bartolottib ; Bernard Delleyc
- 关键词：Nudged elastic band ; Intrinsic reaction coordinate ; Transition state ; Fukui function ; Softness ; Regioselectivity
- 刊名：Chemical Physics
- 出版年：2016
- 出版时间：13 January 2016
- 年：2016
- 卷：464
- 期：Complete
- 页码：46-54
- 全文大小：768 K
文摘
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Calculation of the Markovnikov transition state for H2O and HX (X = F, Cl, Br).
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Validation of transition state using intrinsic reaction coordinate and vibrational frequency.
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Quantitative agreement of transition state energy based on partition function.
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Dipolar nature of transition state validated using Hirshfeld charge and Fukui function.
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Explanation of Markovnikov regioselectivity for H2O based on dipolar transition state.