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- W1978338358 abstract "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." @default.
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- W1978338358 date "2008-08-11" @default.
- W1978338358 modified "2023-10-18" @default.
- W1978338358 title "A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes" @default.
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- W1978338358 doi "https://doi.org/10.2478/s11532-008-0029-0" @default.
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