Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3

Authors

T. Kar
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Chemical Physics

Publication Date

2003

Volume

119

First Page

1473

Last Page

1482

Abstract

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 vibrational frequency and stretches of BH and NH bonds with redshift. The polarization, charge transfer, correlation, and higher-order energy components are larger in dihydrogen bonded complexes, compared to classical H-bonded ammonia dimers.© 2003 American Institute of Physics.

Comments

Originally published by American Institute of Physics in the Journal of Chemical Physics.

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Recommended Citation

Comparison between hydrogen and dihydrogen bonds among H[sub 3]BNH[sub 3], H[sub 2]BNH[sub 2], and NH[sub 3] Tapas Kar and Steve Scheiner, J. Chem. Phys. 119, 1473 (2003), DOI:10.1063/1.1580093