A QUANTUM CHEMICAL STUDY OF ALUMINUM-NITROGEN BONDS IN THREE-COORDINATE ALUMINUM COMPOUNDS
N. V. Alekseev
State Scientific Center of the Russian Federation “State Research Institute of Chemistry and Technology of Organoelement Compounds”, Moscow, Russia
Keywords: квантовая химия, метод NBO, метод AIM, quantum chemistry, NBO method, AIM method
Abstract
DFT and HF methods implemented in the PC GAMESS-Firefly program package are employed to calculate the spatial and electronic structures of molecules of three-coordinate aluminum compounds with Al-N bonds. NBO and AIM methods are applied to determine the main characteristics of Al-N and N-С bonds in these molecules. It is shown that Al and N atoms interact with each other as closed shell atoms. The N-С bonds are close to covalent ones.
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