6533b851fe1ef96bd12a9a2e
RESEARCH PRODUCT
A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes
Abdeladim GuermouneHafid AnaneSoufiane El HoussameIgnacio Nebot-gilFrancisco TomásAbdelali El GuerrazeAbedellah JaridAbderrahim Boutalibsubject
Protong2(mp2)ab initioAmmonia boraneAb initioSubstituentGeneral ChemistryAffinitiesBond lengthchemistry.chemical_compoundAmmoniaCrystallographyChemistrychemistryComputational chemistryMaterials Chemistryammonia-boraneQD1-999complexsubstituent effectNatural bond orbitaldescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-08-11 | Open Chemistry |