Lattice Energy Estimation for Complex Inorganic Ionic Crystal

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2006,（7）
• 页码范围: 855-861
• 页数: 7页
• 语种: 英文

摘要

A novel connectivity index mG based on adjacency matrix of molecular graphs was proposed as follows: mG=∑(gi·gj·gk…)0.5. The element gi of adjacency matrix was defined as gi=(1+Zi1.4)/(1 +ri1.4), where Zi and ri are the charge number and the thermochemical radius of ion i respectively, and the radii ri for metal ions are taken to be the Goldschmidt radius. The regression analysis by the connectivity index 1G can provide a high-quality QSPR model for the lattice energies of 245 complex inorganic ionic crystal samples. The results imply that the lattice energies may be expressed as a linear model of the connectivity index 1G. For the linear model the correlation coefficient r and the standard error s are 0.9998 and 228.72 kJ/mol, respectively. The cross-validation by the leave-one-out method demonstrates that the model is highly reliable from the point of view of statistics.