拓扑量子方法及其在含C=O和N=O化合物性能估算中的应用  

Topological-quantum Approach and Its Application to the Property Estimation of Compounds Containing Group C=O or N=O

作　　者：袁华[1] 曹晨忠[1] 高硕[1] 

机构地区：[1]理论化学与分子模拟教育部重点实验室分子构效关系湖南省普通高校重点实验室湖南科技大学化学化工学院,湘潭411201

出　　处：《化学学报》2010年第20期2091-2098,共8页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20772028)资助项目

摘　　要：综合量子化学与拓扑化学知识,提出了构建Y=O(Y表示C,N)键拓扑量子键邻接矩阵的方法.利用该矩阵特征根和量子化学原理,计算了表征分子轨道能量、原子电荷和键级等的拓扑量子参数.将这些参数对含C=O,N=O基团的有机分子的紫外吸收能量、红外伸缩振动频率和醛酮C=O上的亲核加成反应速率等性质进行定量结构-性质相关,得到的模型均具有良好的估算能力.Integrating the theory of quantum chemistry and topological chemistry,this paper proposed an approach to construct the topological-quantum bond adjacency matrix of Y=O （Y represents C or N） bond.Based on the eigenvalues of this bond adjacency matrix,three topological-quantum parameters such as molecular orbital energy,atomic charge and bond order were calculated according to quantum chemistry principle.These parameters were correlated to the UV absorption energy,infrared spectroscopy stretching vibration frequency of organic compounds containing C=O or N=O group and the nucleophilic addition reaction rate on the site of C=O in aldehydes and ketones.Good quantitative structure-property relationship models were obtained.

关 键 词：拓扑量子方法 紫外吸收能量 红外伸缩振动频率 亲核加成 定量结构-性质相关 

分 类 号：O641.1[理学—物理化学]