C-H···π interactions in the CHBrF2···HCCH weakly bound dimer
2011-11-10 | journal article; research paper
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C-H···π interactions in the CHBrF2···HCCH weakly bound dimer
Obenchain, D. A. ; Bills, B. J.; Christenholz, C. L.; Elmuti, L. F.; Peebles, R. A.; Peebles, S. A. & Neill, J. L. et al. (2011)
The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 115(44) pp. 12228-12234. DOI: https://doi.org/10.1021/jp208603m
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Details
- Authors
- Obenchain, Daniel A. ; Bills, Brandon J.; Christenholz, Cori L.; Elmuti, Lena F.; Peebles, Rebecca A.; Peebles, Sean A.; Neill, Justin L.; Steber, Amanda L.
- Abstract
- The microwave spectra of four isotopologues of the CHBrF(2)···HCCH weakly bound dimer have been measured in the 6-18 GHz region using chirped-pulse and Balle-Flygare Fourier-transform microwave spectroscopy. Spectra of (13)CH(79)BrF(2) and (13)CH(81)BrF(2) monomers have also been measured, and spectroscopic constants are reported. Measurement of spectra for the (79)Br and (81)Br isotopologues of CHBrF(2) complexed with both (12)C(2)H(2) and (13)C(2)H(2) have allowed the determination of a structure with C(s) symmetry for this complex. CHBrF(2) interacts with the triple bond of acetylene via a C-H···π contact (R(H···π) = 2.670(8) Å) with the Br atom lying in the ab plane, located 3.293(40) Å from a hydrogen atom of the HCCH molecule. The structure of CHBrF(2)···HCCH has been compared with recently studied related acetylene complexes, including a comparison with (and further structural analysis of) the CHClF(2)···HCCH complex.
- Issue Date
- 10-November-2011
- Journal
- The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
- ISSN
- 1089-5639
- eISSN
- 1520-5215
- Language
- English
