A Theoretical Study of NO2 Complexes with Aluminium and Gallium Based on Topological Analysis of Electron Density and Electron Localization Function

December 26, 2000

Journal Article

A Theoretical Study of NO2 Complexes with Aluminium and Gallium Based on Topological Analysis of Electron Density and Electron Localization Function

Abstract

Results of DFT and MP4 calculations on AlNO2 and GaNO2 molecules are presented. One Cs and two C2v structures (two minima and one TS) are found and their energies and vibrational frequencies are reported and discussed. The minima are close in energy and lie ca. 70 kcal mol-1 below reactants (M+NO2). More insight is obtained via topological analysis of electron density and electron localization function (ELF). It is shown that the molecules are bound mainly via electrostatic interactions, and there is a significant charge transfer from metal atom to the NO2 moiety. Detailed analysis of the ELF shows that the loss of stability of gallium complexes with respect to aluminium structures is best explained by (antibonding) influence of gallium semi-core d electrons.

Revised: January 23, 2012 | Published: December 26, 2000

Citation

Panek J., and Z. Latajaka. 2000. A Theoretical Study of NO2 Complexes with Aluminium and Gallium Based on Topological Analysis of Electron Density and Electron Localization Function. Chemical Physics Letters 332, no. 5-6:617-623.