渭南师范学院学报2016，Vol.31Issue(16)：40-44,5.
全氟温室气体 NF3与 H 自由基脱氟反应机理
Fluoride Removal Mechanisms on the Reaction of NF3 and H Radical
摘要
Abstract
The reaction mechanisms of NF 3 and H were studied in detail by using the density functional theory ( DFT) .The ge-ometries of reactants, transition states, intermediates and products were optimized at the B 3PW91/6-311++G(d,p) level of theory. The connections of the transition states with reactants and products were calculated by the intrinsic reaction coordinate ( IRC) meth-od at the same level.High accurate energy information was provided by the QCISD (T)/6-311++G(d,p)//B3PW91/6-311++G (d,p)+ZPE method.The results show that the reaction of NF 3 and H has two types of mechanisms , i.e.direct abstraction and addi-tion-elimination.The reaction barriers for the transition states of TS1, TS2 and TS3 are 52.7, 70.4 and 76.5 kJψmol-1, respectively. All the reactions are exothermic and the energy of products NF 2+HF is -337.9 kJψmol-1 .关键词
NF3/H自由基/反应机理Key words
NF3/H radical/reaction mechanism分类
化学化工引用本文复制引用
刘艳..全氟温室气体 NF3与 H 自由基脱氟反应机理[J].渭南师范学院学报,2016,31(16):40-44,5.基金项目
国家自然科学基金项目全氟类强温室气体生成及降解机理的理论研究（21503150）；陕西省自然科学基金项目碳化硅材料表面氧化及自愈合涂层制备过程中反应机理研究（2014JQ2074）；渭南师范学院人才基金项目渭南大气及气候变化的机理研究（15ZRRC07）；渭南师范学院特色学科建设项目秦东化工、材料技术调查 （）
