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Theoretical study of activation barriers for the stepwise dehydrogenation reactions of ammine magnesium borohydride and alumohydride complexes

Abstract

Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of ammine magnesium borohydride and alumohydride complexes Mg(MH4)2(NH3)2 and their dimers [Mg(MH4)2(NH3)2]2 (M = В и Al) by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.

For citations:


Mikhaylin A.A., Charkin O.P., Klimenko N.M. Theoretical study of activation barriers for the stepwise dehydrogenation reactions of ammine magnesium borohydride and alumohydride complexes. Fine Chemical Technologies. 2011;6(6):43-48. (In Russ.)

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ISSN 2410-6593 (Print)
ISSN 2686-7575 (Online)