A QUANTUM CHEMICAL STUDY OF ALUMINUM-CARBON BONDS IN THREE-COORDINATE ALUMINUM COMPOUNDS
N. V. Alekseev
State Research Institute for Chemistry and Technology of Organoelement Compounds, Moscow, Russia
Keywords: квантовая химия, метод NBO, метод AIM, quantum chemistry, NBO method, AIM method
Abstract
The spatial and electronic structures of three-coordinate aluminum molecules with Al-C bonds are calculated using the GAMESS-Firefly program package at DFT and HF levels of theory. By NBO and AIM methods the main characteristics of Al-C bonds in these molecules are determined. It is shown that by their topological characteristics the Al-C bonds can be characterized as weakened intermediate bonds close to the bonds between closed shell atoms.
|
