摘要
在RHF/6 31G ,MP2 /6 31G ,RHF/6 311G和MP2 /6 311G水平上 ,对水分子作为催化剂参与下 3 羟基 2 亚膦基吡啶的异构化反应进行了研究 .计算所得Ea(RHF/6 31G) ,Ea(MP2 /6 31G) ,Ea(RHF/6 311G)和Ea(MP2 /6 311G)分别为 153.982 8,12 8.0 0 2 7,156 .96 19和 134.3916kJ·mol- 1,可见水分子作为催化剂参与下目标反应有较高的活化能 .
Ab initio calculations with RHF/6 31G,MP2/6 31G,RHF/6 311G and MP2/6 311G have been applied to the study on isomerization of 3 hydroxy 2 phosphinidene pyridine.The results obtained show that this isomerization proceeds to itself isomer vis six center cyclic transition state (TS) in water.The activation energy E a (adjusted by E v=0 ) is 153.982 8 (RHF/6 31G),128.002 7 (MP2/6 31G),156.961 9 (RHF/6 311G) and 134.391 6 (MP2/6 311G) kJ·mol -1 ,respectively.3 Hydroxy 2 phosphinidene pyridine is not the potential anticancer activity.
出处
《江西师范大学学报（自然科学版）》
CAS
2000年第1期62-65,共4页
Journal of Jiangxi Normal University(Natural Science Edition)
基金
江西省自然科学基金资助项目!(9936 0 1)
关键词
羟基
亚膦基吡啶
异构反应
Ab-initio计算
hydroxy 2 phosphinidene pyridine
isomerization reaction
ab initio calculation
transition state
