Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 23, 2016
Previous Article Next Article

Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si)

Author affiliations

Abstract

Ab initio MP2/aug-cc-pVTZ calculations were performed in order to find equilibrium structures with Y⋯F tetrel bonds, X⋯H hydrogen bonds or X⋯F halogen bonds on the potential energy surfaces of the complexes formed between HArF and YH3X (X = halogen, Y = C and Si). For the CH3X complexes, the hydrogen-bonded complex is the most stable, while the tetrel-bonded complex is the most stable of the SiH3X complexes. The H–Ar stretch vibration exhibits a red shift for the hydrogen bond but a blue shift for the tetrel and halogen bonds. The hydrogen bonds in the CH3X and SiH3X complexes, as well as the tetrel bonds in the SiH3X complexes, are governed by a combination of electrostatic and polarization energies, exhibiting partially covalent character with negative energy densities and a substantial amount of charge transfer.

Graphical abstract: Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si)

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Nov 2015, accepted on 27 Jan 2016 and first published on 10 Feb 2016


Article type: Paper
DOI: 10.1039/C5RA23556A
RSC Adv., 2016,6, 19136-19143

  •   Request permissions

    Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si)

    M. Liu, Q. Li, W. Li, J. Cheng and S. A. C. McDowell, RSC Adv., 2016, 6, 19136
    DOI: 10.1039/C5RA23556A

Search articles by author

Spotlight

Advertisements