对苯苯甲酰与α-苯氧基-苯甲酰衍生物的平面结构(英文)  

The planar structures of p-phenylphenacyl and α-phenoxyl acetophenone derivatives

作　　者：程学礼[1] 赵燕云[1] 李峰[2] 吴仁涛[1] 高志崇[1] 

机构地区：[1]泰山学院化学与环境科学系,山东泰安271021 [2]泰山学院物理与电子工程学院,山东泰安271021

出　　处：《计算机与应用化学》2009年第12期1603-1605,共3页Computers and Applied Chemistry

摘　　要：使用Gaussian98程序包、在B3LYP/6-31G^(**)基组水平上全优化了对苯苯甲酰与α-苯氧基-苯甲酰衍生物的平面结构,并用虚频的数目(0或1)确定优化一个物种是否为稳定构型.对于对苯苯甲酰衍生物,单线态没有稳定的平面结构,并且三线态α-苯氧基-苯甲酰衍生物也没有稳定平面构型.位阻效应、单键的扭曲力和原子间的排斥力能够影响分子构型.The planar structures of selected triplet p-phenylphenacyl and singlet u-phenoxyl acetophenone derivatives were fully optimized with Ganssian98 program package at B3LYP/6-31G^＊＊ level. The number of imaginary frequency （0 or 1） were employed to confirm whether a species is a local minimum. For p-phenylphenacyl derivatives, the singlet species have no stable planar structures, and the triplet α-phenoxyl acetophenone derivatives also have no planar conformations. The steric effect, torsional forces of single bonds and repulsive forces among atoms can affect the comfigurations.

关 键 词：B3LYP 对苯苯甲酰 α-苯氧基-苯甲酰 平面构型 

分 类 号：O62[理学—有机化学]