重要-晶格能数值表

MATCH

Communications in Mathematical and in Computer Chemistry

MATCH Commun. Math. Comput. Chem. 56 (2006) 97-111

ISSN 0340 - 6253

Topological Research on Lattice Energies for Inorganic Compounds

Lailong Mu*, Changjun Feng

Department of Chemistry, Xuzhou Normal University, Xuzhou 221116, P. R. China

Hongmei He

XuZhou College of Industrial Technology, Xuzhou, 221006, P. R. China

MULL@XZNU.EDU.CN (Received November 3, 2005)

A novel connectivity index mG and its converse index mG’ based on adjacency matrix of molecular graphs are proposed as follows: mG =Σ(gi.gj.gk.…)0.5, mG’ =Σ(gi.gj.gk.…)-0.5. The gi element of adjacency matrix is defined as gi=(1+mi1.7).Xi0.3/(1+ri), where mi,Xi,ri, are the charge number, the electronegativity and Goldschmidt ionic radius of atom i respectively. By using the connectivity index mG and its converse index mG’, the multiple linear regression and multiple nonlinear regression can provide high-quality QSPR models for the lattice energies of 318 inorganic compounds. The results imply that the lattice energies may be expressed as a linear or nonlinear combination of the connectivity indices 0G,1G,0G’ and 1G’. For the nonlinear model, the correlation coefficient r and the standard error s are 0.9998 and 217.6 kJ.mol-1, respectively. The cross-validation by using the leave-one-out method demonstrates that the models are highly reliable from the point of view of statistics.

1. INTRODUCTION

The quantitative structure-property/activity relationship (QSPR/QSAR) studies of organic compounds have been a focus of great attention by the scientists for a long time1-3. Large numbers of QSPR/QSAR models have been developed by using various model parameters to describe and predict the physical properties and biological activities of organic compounds from their molecular structures. However, there are only a few papers4-11 about the QSPR/ *

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E-mail address: mull@xznu.edu.cn

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