The description of elementary organoaluminum fragments: AlCHx (x=1,2,3)

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Abstract
High‐level quantum mechanical methods have been applied to several fundamental organoaluminum species of the general formula AlCHx. In connection with basis sets as large as triple zeta plus double polarization plus f function (TZ2P+f), self‐consistent‐field (SCF) and configuration interaction including all single and double excitations (CISD) methods have been applied. Predictions of molecular structures, vibrational frequencies, infrared intensities, and dipole moments for the various stationary points (three for AlCH, four for AlCH2 and five for AlCH3) have been made. Aluminum–carbon systems strongly avoid multiple bonding. The best candidates for an observable Al■C double bond are the trans bent HAl■ĊH isomer (which is predicted to lie 45 kcal/mol above the :Al–ĊH2 global minimum for the tetra‐atomic system) and the HAl■CH2 isomer (44 kcal/mol above :Al–CH3).