[1]冯长君,王超.距序拓扑指数与烷烃及其衍生物沸点的QSPR研究[J].东南大学学报(自然科学版),2004,34(1):138-142.[doi:10.3969/j.issn.1001-0505.2004.01.033]
　Feng Changjun,Wang Chao.Study on the quantitative structure-property relationships of boiling points for alkanes and their derivates with topological indices of distance ordinal number[J].Journal of Southeast University (Natural Science Edition),2004,34(1):138-142.[doi:10.3969/j.issn.1001-0505.2004.01.033]
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距序拓扑指数与烷烃及其衍生物沸点的QSPR研究()
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《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
34
期数:
2004年第1期
页码:
138-142
栏目:
化学化工
出版日期:
2004-01-20

文章信息/Info

Title:
Study on the quantitative structure-property relationships of boiling points for alkanes and their derivates with topological indices of distance ordinal number
作者:
冯长君;  王超
徐州师范大学化学系, 徐州 221116
Author(s):
Feng Changjun;  Wang Chao
Department of Chemistry, Xuzhou Normal University, Xuzhou 221116, China
关键词:
染色系数;  距序拓扑指数;  逆指数;  烷烃;  脂肪醛酮;  卤代烷;  醇;  模型稳健性
Keywords:
colouring coefficient;  topological index of distance ordinal number;  converse index;  alkane;  aliphatic aldehyde and alkasnone;  haloalkane;  aliphatic alcohol;  model robustness
分类号:
O6-051;O622
DOI:
10.3969/j.issn.1001-0505.2004.01.033
摘要:
以有机物系统命名法为基础,结合原子的结构与成键特征,定义原子的染色距离序数(fi),其对烷烃(RH)及其衍生物(RL)分子中非氢原子实现惟一性表征.依据邻接矩阵,由fi构建距序拓扑指数(mK)及其逆指数(mK’).其中1K1,0K’及分子中碳原子的最大支化度分别与72种脂肪醛酮、85种烷烃、24种卤化物和15种脂肪醇的沸点Tb关联,复相关系数依次为0.999 5,0.998 5,0.993 0,0.999 7.0K,1K与这196种RH及RL沸点的QSPR模型为:ln(678-Tb)=6.137 462-0.024 471 0K-0.002 452 1K,R=0.996 2, F=12 701.对72种脂肪醛酮采用随机删除所建模型的平均复相关系数为0.999 47,表明所建模型具有总体稳健性.结果表明, 1K不仅简并度低,与沸点相关性高,而且计算简单,物理意义明确,应用范围广.
Abstract:
Based on the systematic nomenclature of organic compounds and the characteristics of atomic structures and bonding of atoms, a bonding distance ordinal number fi of atom i is given. fi has excellent selectivity for non-hydrogen atoms in alkane(RH)and its derivate. On the basis of adjacency matric and fi, two new topological indices(mK and its converse index mK’)have been developed for research on the boiling points Tb for 196 alkanes and alkyl derivatives. The correlation coefficients of 1K, 0K’, δmax(the largest point valence of carbon)and Tb for 72 aliphatic aldehydes and alkanones, 85 alkanes, 24 haloalkanes and 15 aliphatic alcohols are 0.999 5, 0.998 5, 0.993 0, 0.999 7, respectively. A satisfactory equation between 0K, 1K and Tb of 196 alkanes and alkyl derivatives is set up: ln(678-Tb)= 6.137 462-0.024 471 0K-0.002 452 1K, R= 0.996 2. Random modeling procedure for 72 aldehyde and alkanone compounds is also performed with the average correlation coefficient being R= 0.999 47, and all QSPR models are robust. The calculated values or predicting values of Tb by above models basically tally with the experimental values. It is concluded that 1K bear good structure selectivity and property relativity, and 1K is clear in physical meaning and easy to compute. Therefore, this paper provides an effective method for computation.

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备注/Memo

备注/Memo:
基金项目: 江苏省高校自然科学研究资助项目(02KJB150008)、江苏省“青蓝工程”资助项目.
作者简介: 冯长君(1954—), 男, 教授,xzsd-fcj@263.net.
更新日期/Last Update: 2004-01-20