A QUANTUM CHEMICAL STUDY OF ALKOXY DERIVATIVES OF THREE-COORDINATE ALUMINUM
N. V. Alekseev
Institute of Chemistry and Technology of Organoelement Compounds, Moscow
nalekseev1@rambler.ru
Keywords: alumoxanes, quantum chemistry, NBO method, AIM method
Abstract
DFT and HF methods using the PC GAMESS-Firefly program are employed to calculate the spatial and electronic structures of molecules: alkoxy derivatives of aluminum. By NBO and AIM methods the main characteristics of Al–O, C–O, and Al–X bonds in these molecules are determined. It is shown that Al and О atoms interact with each other as atoms with closed shells. The С–O bonds are close to covalent, whereas the Al–X bonds are the intermediate type bonds.
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