Topological Chemistry Study on Boiling Point of Alkane Series

作     者：DAI, Yi-Mina NIE, Chang-Ming Wen, Song-Nianb LI, Zhong-Haib ZHOU, Cong-Yib School of Chemistry and Chemical Engineering, Nanhua University, Hengyang, 421001 School of Life Science and Technology, Central South Forestry University, Changsha, 410004 

会议名称：《中国化学会第四届有机化学学术会议》

会议日期：2005年

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

摘      要：正A novel topological index ND1、ND2、ND3 based on distance matrix and branch vertex of atoms in a molecule is proposed by defining equilibrium electronegativity of atoms in the molecules and colouring atoms in molecular graph with equilibrium electronegativity, which appears uniquely to the molecular structures and has excellent structural selectivity. A new mathematical model of boiling point for alkane series is introduced from ND1、ND2、ND3 indexes: ln （817.6-Tb）=-0.01644NDl+0.002314ND2-0.00028ND3+6.552538. Using the formula, the boiling points