Lattice Energy Estimation for Complex Inorganic Ionic Crystal
Lailong Mu, HE Hong-mei, Changjun Feng · Chinese Journal of Chemistry · 2006
Abstract A novel connectivity index mG based on adjacency matrix of molecular graphs was proposed as follows: mG=Σ(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 rifor 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.