一种研究脂肪族醛酮沸点和摩尔折射的拓扑方法  

A Topology Method of Study the Boiling Point and Molar Refraction of Aliphatic Aldehydes and Ketones

作　　者：周长会[1] 吴启勋[1] 侯庆高[1] 李洪囡[1] 高宴梓[1] 宋萍[1] 韩照波[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：《宁夏大学学报（自然科学版）》2013年第3期225-229,233,共6页Journal of Ningxia University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(20772055);青海省高等学校研究生创新基金资助项目(QHGJ02012001)

摘　　要：通过对脂肪醛及脂肪酮中羰基进行染色,计算脂肪醛和脂肪酮距离矩阵及邻接矩阵的最大本征值.据此定义新拓扑指数W,并分别与脂肪醛、脂肪酮的沸点T和摩尔折射率Rm进行非线性回归.结果表明,回归方程的相关性系数达到优级,能很好地预测脂肪醛和脂肪酮的沸点及摩尔折射率Rm.用拓扑指数W能够很好地预测脂肪醛和脂肪酮的结构和性质.The maximum eigenvalue of the distance matrix and adjacency matrix can be calculated by staining the carbonyl of aliphatic aldehydes and aliphatic ketones. Based on the calculation results, we define a new topological index W, and make nonlinear regression with both the boiling point and molar refraction Rm of aliphatic aldehydes and ketones. The correlation coefficient of the regression equation achieves excellent grade, The results indicate that the topological index W can be used to predict both the boiling point and ketones molar refraction Rm, as well as the structure and property, of both aliphatic aldehydes and ketones.

关 键 词：脂肪醛 脂肪酮 拓扑指数 本征值 回归方程 

分 类 号：O623.5[理学—有机化学]