Theoretical approach to thermal decomposition process of chosen anhydrous oxalates

Abstract

The results of theoretical analysis of the properties of crystal structure and bonding in relation to thermal decomposition process in chosen anhydrous metal oxalates (Cd, Co, Zn) are presented. The methods used in this analysis — the Bader’s quantum theory of atoms in molecules and bond order model (as defined by Cioslowski and Mixon), applied to topological properties of the electron density, obtained from DFT calculations performed by Wien2k package (full potential linearized augmented plane wave method), as well as Brown’s bond valence model (bonds valences and strengths, and bond and crystal strains, calculated from crystal structure and bonds lengths data) are described.

Presented results allow us to state, that these methods, when used simultaneously, make possible the description and analysis of the crystal structure and bonding properties and give us the additional insight into its behavior during thermal decomposition process. The proposed theoretical approach can be considered as promising and reliable tool for theoretical analysis, allowing explanation and prediction of the properties of the structure and bonding and hence the most probable way of thermal decomposition process to take place in such structure.