摘要
利用密度泛函理论对BrO自由基与NO2反应机理进行了深入探讨,在B3LYP/6-31G(3df)水平上对该反应体系的反应物、中间体、过渡态以及产物进行几何构型优化,对反应通道进行了IRC(内禀坐标)路径解析,分析了沿各反应通道的能垒,讨论了反应过程中化学键的断裂、生成以及键的变化规律,比较得出生成Br的主要的反应通道。
The reaction paths for BrO and NO2 have been studied by density functional theory. The geometries of the reactants, intermediates, structure transition states and products have been optimized at the B3LYP/6-31G（3df） level. IRC （intrinsic reaction coordinate） calculations have also been processed to validate the connection relationship of the stationary points. The energy barriers and dissociation energies were calculated. The energies with zero point energy correction have been calculated, the characters of the major critical points have been discussed by topological analysis of the electronic density, and the chemical bonds have been discussed. It was found that the main reaction pathway that produced bromine took place.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2013年第9期987-991,共5页
Computers and Applied Chemistry
基金
国家自然科学基金(21103147)
江苏高校优势学科建设工程资助项目
关键词
密度泛函理论
自由基
反应机理
过渡态
反应通道
density fimctional theory
radical
reaction mechanism
structure transition states
reaction pathway
