Table 5: The NBO
analysis of studied
complexes at MP2/aug-cc-pVDZ.
Complexes |
donor® acceptor |
qCTa (ΔQ) |
E (2) |
B2H4-NH3-HB B2H4-NH2Me-HB B2H4-NHMe2-HB B2H4-NMe3-HB B2H4-H2O-HM B2H4-CH3OH-HM |
lp(N)® σ*(B1-H2-B4) lp(N)® σ*(B1-H3-B4) lp(N)® σ*(B1-H3-B4) lp(N)® σ*(B1-H3-B4) bd(B1-B4)® σ*(O-H) bd(B1-B4)® σ*(O-H) |
0.0039 0.0072 0.0082 0.0085 0.0060 0.0085 |
2.15 1.27 2.09 2.15 3.85 5.54 |
E (2) in kcal.mol-1 and qCT in electron volt. aqCT
refers to the charge transfer between H2O,
CH3OH, NH3, NH2CH3, NH(CH3)2
and N(CH3)3 molecules with B2H4.