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Full-Text Articles in Physical Sciences and Mathematics
Comparison Between Hydrogen And Dihydrogen Bonds Among H3bnh3, H2bnh2, And Nh3, T. Kar, Steve Scheiner
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 …