Reaction of NO₃ radical with benzyl alcohol - A DFT study

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• 作者：Basheer Aazaad ; Senthilkumar Lakshmipathi ; ^{lsenthilkumar@buc.edu.in}
• 关键词：Benzyl alcohol ; NO3 ; DFT ; CCSD(T) ; Reaction force analysis ; Arrhenius parameter
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1102
• 期：Complete
• 页码：51-59
• 全文大小：1227 K
• 卷排序：1102

文摘

Feasible H-atom abstraction is from methyl group of benzyl alcohol. BzOH with NO3 radical is dominant during nighttime. Favorable pathway has high electrostatic interaction energy.