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.