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Article
Unconventional H-bonds: SH∙∙∙N Interaction
International Journal of Quantum Chemistry
  • Mohammad Solimannejad, Arak University
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
5-23-2011
Publisher
Wiley-Blackwell
Disciplines
Abstract

Quantum calculations at the MP2/aug-cc-pVDZ level are used to analyze the SH···N H-bond in complexes pairing H2S and SH radical with NH3, N(CH3)3, NH2NH2, and NH2N(CH3)2. Complexes form nearly linear H-bonds in which the SH covalent bond elongates and shifts its stretching frequency to the red. Binding energies vary from 14 kJ/mol for acceptor NH3 to a maximum of 22 kJ/mol for N(CH3)3 and N(CH3)2NH2. Analysis of geometric, vibrational, and electronic data indicate that the SH···N interaction involving SH is slightly stronger than that in which the closed-shell H2S serves as donor.

Comments

http://onlinelibrary.wiley.com/doi/10.1002/qua.22637/full

Published by Wiley-Blackwell in International Journal of Quantum Chemistry

Publisher PDF is available for download through the link above.

Citation Information
Unconventional H-bonds: SH-N Interaction M. Solimannejad, S. Scheiner Int. J. Quantum Chem. (in press)