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Theoretical determination of the favorable mechanism of the reaction between AlX and HX (X = Br, Cl, and F)

100%

Cherkaoui M., Boutalib A.

Open Chemistry

2009

vol. 7

issue 3

328-336

The reaction mechanism between AlX and HX (X = Br, Cl, and F) have been characterized in detail using DFT as well as the ab initio method. The reaction yielding AlX3 and molecular hydrogen was calculated to be highly exothermic. The present calculations also show that the possible routes to the trihalides species start more favorable with the primary insertion product AlX2H than with the biadduct AlX(HX)2 one. [...]

A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

52%

Anane H., Houssame S., Guerraze A., Guermoune A., Boutalib A., Jarid A., Nebot-Gil I., Tomás F.

Open Chemistry

2008

vol. 6

issue 3

400-403

The complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds. [...]

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2 Open Chemistry

1 2009

1 2008

2 Boutalib A.

1 Anane H.

1 Cherkaoui M.

1 Guermoune A.

1 Guerraze A.

1 Houssame S.

1 Jarid A.

1 Nebot-Gil I.

1 Tomás F.

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Theoretical determination of the favorable mechanism of the reaction between AlX and HX (X = Br, Cl, and F)

A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes