Computational Study of the Protonation of AlXH2 and AlX2H (X = F, Cl, and Br). Structures of AlXH3 + and AlX2H2 + and Their Dihydrogen Complexes AlXH5 + and AlX2H4

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 107; no. 36; pp. 7057 - 7061
• Main Authors: El Firdoussi, A, Boutalib, A, Solimannejad, M
• Format: Journal Article
• Language: English
• Published: American Chemical Society 11.09.2003
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp035175k

Structures of protonated AlXH2 and AlX2H (AlXH3 + and AlX2H2 +) and their dihydrogen complexes AlXH5 + and AlX2H4 + (X = F, Cl, and Br) were investigated using the ab initio method at the G2 level of theory. All the dihydrogen complexes involving hypercoordinated aluminum atom with a three-center two-electron (3c−2e) bond. The G2 calculated protonation energies of AlXH2 and AlX2H to form AlXH3 + and AlX2H2 +, respectively, were found to be highly exothermic. The possible dissociation of the cations AlXH5 + and AlX2H4 + into AlXH3 + and AlX2H2 + and molecular H2, respectively, are calculated to be endothermic.