| Autor: |
Anane, Hafid, El Houssame, Soufiane, El Guerraze, Abdelali, Guermoune, Abdeladim, Boutalib, Abderrahim, Jarid, Abedellah, Nebot-Gil, Ignacio, Tomás, Francisco |
| Zdroj: |
Central European Journal of Chemistry; 20240101, Issue: Preprints p1-4, 4p |
| Abstrakt: |
Abstract: 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. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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