A QUANTUM CHEMICAL STUDY OF TRIMETHOXYALUMINUM COMPLEXES WITH NEUTRAL MOLECULES
N. V. Alekseev
State Research Institute of Chemistry and Technology of Organoelement Compounds, Moscow, Russia
Keywords: alumoxanes, complexes, quantum chemistry, AIM method, NBO method
Abstract
The spatial and electronic structures of trimethoxyaluminum complexes with neutral molecules are calculated by the MP2/6-31(2d,p) method using the PC GAMESS-Firefly program package. The main characteristics of aluminum bonds in these molecules are determined by AIM and NBO methods. It is shown that these bonds can be characterized as the bonds between the atoms with closed shells.
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