乙炔加氢反应的量子拓扑研究  

THE QUANTUM TOPOLOGICAL STUDIES ON THE REACTION OF ATOMIC HYDROGEN WITH ACETYLENE

作　　者：李庆明[1] 方德彩[1] 傅孝愿[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》1993年第4期535-537,共3页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金

摘　　要：基于用UHF在6-31G基组水平上确定的IRC途径,在此IRC途径上选择部分构型作电荷密度拓扑分析研究。研究结果表明乙炔加氢反应是一协同的非同步反应,H-H键的生成早于C-H键的断裂。但C-H键的断裂速度较快,在反应进程s=0时,已由共价相互作用变为弱的闭壳层相互作用。而H-H键在反应进程s=-0.4时,已由闭壳层相互作用变为共价相互作用。The intrinsic reaction coordinate (IRC) for the titled reaction is traced by means of UHF at the level of 6-31G basis set. The wavefunctions of some structures of the reaction of atomic hydrogen with acetylene on the IRC path are calculated by means of UHF/6-31G. The topological properties of the titled reaction are studied with topological analysis method using the wavefunctions obtained above. It is found that the titled reaction is a concerted but nonsynchronous reaction, the formation of H-H bond is ahead the breaking of C-H bond. But the breaking rate of the C-H bond is faster than the forming rate of H-H bond, at the reaction process s=0, the interaction of C-H already changes to weak closed shell interaction from covalent interaction. At s=-0.4, the interaction of H-H transforms to covalent interaction from closed shell interaction.

关 键 词：乙炔 量子拓扑 IRC 加氢反应 

分 类 号：O623.124[理学—有机化学]