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Article
Unconventional H-Bonds: SH∙∙∙N Interaction
Int. J. Quantum Chem.
  • M. Solimannejad
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
1-1-2011
DOI
10.1002/qua.22637
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 SAH 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.

Citation Information
Unconventional H-Bonds: SH∙∙∙N Interaction M. Solimannejad, S. Scheiner Int. J. Quantum Chem. 2011 111 3196-3200