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

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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
EN
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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