化学
氢原子萃取
激进的
反应性(心理学)
过渡状态
从头算
氢
计算化学
氢原子
光化学
氯原子
氯
药物化学
有机化学
催化作用
群(周期表)
替代医学
病理
医学
作者
Claudette M. Rosado-Reyes,Mónica Martínez-Avilés,Joseph S. Francisco
出处
期刊:Advances in Quantum Chemistry
日期:2008-01-01
卷期号:: 215-244
被引量:1
标识
DOI:10.1016/s0065-3276(07)00211-0
摘要
Ab initio molecular orbital theory is utilized to study the hydrogen abstraction reaction of n-bromopropane with hydroxyl radical and chlorine atom. The stability of the trans and gauche isomers of n-bromopropane is explored. The potential energy surface of both reactions is characterized by pre- and post-reactive complexes, as well as transition state structures in both trans and gauche isomeric forms. The importance of these two reactions relies on the ultimate product distribution from both reactions. Differences in the reactivity of 1-bromopropane toward OH and Cl are observed. The reaction of n-bromopropane with OH radical favors the abstraction of β hydrogen atoms while the reaction with Cl atoms favors the abstraction of hydrogen atoms at the α and β carbon sites.
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