拓扑指数在脂肪族醛酮胺沸点和摩尔折射中的构效关系研究  

Structure Activity Relationship Study of Topological Index in Boiling Point and Molar Refraction of Aliphatic Aldehydes,Ketones,Amines

作　　者：周长会[1] 吴启勋[1] 张瑞[1] 高宴梓[1] 

机构地区：[1]青海民族大学化学与生命科学学院,青海西宁810007

出　　处：《广西师范学院学报（自然科学版）》2013年第3期44-51,共8页Journal of Guangxi Teachers Education University(Natural Science Edition)

基　　金：青海省高校研究生创新研究项目(QHGJ02012001)

摘　　要：通过对杂原子进行"染色",建立了脂肪醛、脂肪酮和脂肪胺化合物分子的距离矩阵和邻接矩阵,在邻接矩阵和距离矩阵的基础上,构建了一种拓扑指数W,将拓扑指数W分别与脂肪醛、脂肪酮和脂肪胺化合物的沸点及摩尔折射进行非线性回归,取得的结果可以用来预测脂肪醛、脂肪酮和脂肪胺化合物的沸点及摩尔折射Rm,这为脂肪族类化合物的研究提供理论基础。In this paper the distance matrix and adjacency matrix of aliphatic aldehydes, ketones, and amines compounds molecules were established primarily by tintaging the heteroatoms, then on the basis of distance matrix and adjacency matrix a topological index was constructed. Subsequently, the topological index and the boiling point and the molar refraction of aliphatic aldehydes, ketones, and amines compounds were put into nonlinear regression respectively. Fortunately a satisfactory re- sult was obtained which can be used to predict the boiling point and molar refraction of aliphatic alde- hydes, ketones, and amines. This work provides theoretical foundation for the investigation of the types of aliphatic compounds.

关 键 词：脂肪胺 脂肪酮 脂肪醛 拓扑指数 本征值 

分 类 号：O623.5[理学—有机化学] O623.7[理学—化学]