Unconventional H-bonds: SH∙∙∙N Interaction

Authors

Mohammad Solimannejad, Arak University
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

International Journal of Quantum Chemistry

Publication Date

5-23-2011

Publisher

Wiley-Blackwell

Volume

111

Issue

12

First Page

3196

Last Page

3200

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.

Recommended Citation

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