Molecular Orbital Investigation of the Protonated H2X2AlNHn(CH3)3-n+ (X = F, Cl, and Br; n = 0−3) Complexes

Autor:	Aziz El Firdoussi, Abderrahim Boutalib
Rok vydání:	2005
Předmět:	Exothermic reaction Crystallography Periodic table (crystal structure) Bromine chemistry Stereochemistry Fluorine chemistry.chemical_element Molecular orbital Protonation Physical and Theoretical Chemistry Endothermic process Dissociation (chemistry)
Zdroj:	The Journal of Physical Chemistry A. 109:10582-10586
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0525890
Popis:	Structures of protonated alane-Lewis base donor-acceptor complexes H2X2AlNHn(CH3)(3-n)+ (X = F, Cl, and Br; n = 0-3) as well as their neutral parents were investigated. All the monocations H2X2AlNHn(CH3)(3-n)+ are Al-H protonated involving hypercoordinated alane with a three-center two-electron bond and adopt the C(s) symmetry arrangement. The energetic results show that the protonated alane-Lewis complexes are more stable than the neutral ones. They also show that this stability decreases on descending in the corresponding periodic table column from fluorine to bromine atoms. The calculated protonation energies of HX2AlNHn(CH3)(3-n) to form H2X2AlNHn(CH3)(3-n)+ were found to be highly exothermic. The possible dissociation of the cations H2X2AlNHn(CH3)(3-n)+ into X2AlNHn(CH3)(3-n)+ and molecular H2 is calculated to be endothermic.
Databáze:	OpenAIRE
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