A comprehensive study of the binary association complexes B2H6 and AlBH6 has been performed by ab initio molecular orbital theory. Reliable formation enthalpies can be computed only be extended basis sets and a reasonably complete account of correlation. The greater stability towards neutral dissociation of AlBH6 with respect to B2H6 obtained at the Hartree-Fock level employing the 6-21G* basis set (ap 10 kcal/mol) is reduced to only ap 2 kcal/mol when the basis set is sufficiently saturated and correlation energy properly included. The value of the activation energy for hydrogen scrambling in AlBH6 is much less sensitive to the method used, although correlation still plays a significant rôle reducing the potential energy barrier from 11.4 to 7.7 kcal/mol.

A Theoretical Characterization of the Structure, Formation Enthalpy and Fluxional Behavior of B2H6 and AlBh6

MINICHINO, Camilla
1989

Abstract

A comprehensive study of the binary association complexes B2H6 and AlBH6 has been performed by ab initio molecular orbital theory. Reliable formation enthalpies can be computed only be extended basis sets and a reasonably complete account of correlation. The greater stability towards neutral dissociation of AlBH6 with respect to B2H6 obtained at the Hartree-Fock level employing the 6-21G* basis set (ap 10 kcal/mol) is reduced to only ap 2 kcal/mol when the basis set is sufficiently saturated and correlation energy properly included. The value of the activation energy for hydrogen scrambling in AlBH6 is much less sensitive to the method used, although correlation still plays a significant rôle reducing the potential energy barrier from 11.4 to 7.7 kcal/mol.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11563/2512
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