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Comparison Between Hydrogen And Dihydrogen Bonds Among H3bnh3, H2bnh2, And Nh3, T. Kar, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Several possible binary complexes among ammonia-borane, aminoborane, and ammonia, via hydrogen and/or dihydrogen bonds, have been investigated to understand the effect of different hybridization. Møller–Plesset second-order perturbation theory with aug-cc-pVDZ basis set was used. The interaction energy is corrected for basis set superposition error, and the Morokuma–Kitaura method was employed to decompose the total interaction energy. Like H₃BNH₃, the sp² hybridized H₂BNH₂ also participates in H- and dihydrogen bond formation. However, such bonds are weaker than their sp³ analogs. The contractions of BN bonds are associated with blueshift in …