腺嘌呤质子迁移异构化反应及其芳香性的密度泛函研究  

Density Functional Theory on Proton Transfer Reactions and the Aromaticity of Adenine

作　　者：靳瑞发[1] 李守君[2] 

机构地区：[1]内蒙古赤峰学院化学系,内蒙古赤峰024000 [2]佳木斯大学,黑龙江佳木斯154007

出　　处：《佳木斯大学学报（自然科学版）》2007年第2期202-204,共3页Journal of Jiamusi University：Natural Science Edition

摘　　要：用密度泛函理论方法,在B3LYP/6-31G**水平上研究了腺嘌呤的分子内质子迁移异构化反应,对反应势能面进行了研究,对反应物、产物和过渡态进行了几何构型优化,在同一水平下计算了单点能量,并用频率振动模式和内禀坐标(IRC)确证了过渡态的存在,反应的活化能为184.96KJ/mol.在GIAO-HF/6-31G*//B3LYP/6-31G**水平对反应物、产物和过渡态的非相关性化学位移(NICS)进行了计算,利用NICS值对反应过程中芳香性进行分析,发现在异构化反应过程中六员环的芳香性变化很大而五员环的芳香性基本不变.Density Functional Theory （DFT） of quantum chemistry method was used to investigate the proton transfer reaction of adenine by studying the potential energy surface of the isomerization. Geometries were optimized at DFT levels by employing B3LPY/6- 31G ^＊ ＊ . The stationary points on the reaction channels are confirmed by the IRC tracing and image frequency. The reaction activation energy were 184. 9554kJ/mol. The nucleus- independent chemical shifts of the 2 monomer isomers and transition state of adenine have been calculated at the GIAO- HF/6- 31G ^＊//B3LYP/6 - 31G ^＊ ＊ leave, the NICS values were used to assess the aromaticity of the 2 monomer isomers and transition states.

关 键 词：腺嘌呤 密度泛函理论 互变异构化 过渡态 芳香性 

分 类 号：O626.413[理学—有机化学]