EDGE ADJACENCY RELATIONSHIPS IN MOLECULAR GRAPHS CONTAINING HETEROATOMS - A NEW TOPOLOGICAL INDEX RELATED TO MOLAR VOLUME

被引:91
作者
ESTRADA, E
机构
[1] Centro de Bioactivos Quimicos, Universidad Central de Las Villas, Santa Clara 54830, Villa Clara
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 04期
关键词
D O I
10.1021/ci00026a005
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Adjacency between edges in molecular graphs containing heteroatoms is considered by using weights in the nondiagonal entries of the edge adjacency matrix. Values of k(C-X) parameters used in HMO calculation for molecules containing heteroatoms are used as edges weights. One index is derived using the Randic-type graph theoretical invariant. This index is well correlated (r > 0.99) with the molar volume of 112 aliphatic organic compounds, including aldehydes, ketones, ethers, thioethers, tertiary amines, and alkyl halides. A parametrization methods is proposed in order to obtain the values of k(C-X) parameters, based on correlation found between the proposed index and molar volumes.
引用
收藏
页码:701 / 707
页数:7
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