C-H... pi Interactions in the CHBrF sub(2)...HCCH Weakly Bound Dimer

The microwave spectra of four isotopologues of the CHBrF sub(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 super(13)CH super(79)BrF sub(2) and super(13)CH super(81)BrF sub(2) monomers...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-01, Vol.115 (44), p.12228-12234-12228-12234
Main Authors: Obenchain, Daniel A, Bills, Brandon J, Christenholz, Cori L, Elmuti, Lena F, Peebles, Rebecca A, Peebles, Sean A
Format: Article
Language:English
Subjects:
Acetylene
Bonding
Constants
Dimers
Hydrogen atoms
Microwave spectra
Spectra
Spectroscopy
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Summary:The microwave spectra of four isotopologues of the CHBrF sub(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 super(13)CH super(79)BrF sub(2) and super(13)CH super(81)BrF sub(2) monomers have also been measured, and spectroscopic constants are reported. Measurement of spectra for the super(79)Br and super(81)Br isotopologues of CHBrF sub(2) complexed with both super(12)C sub(2)H sub(2 ) and super(13)C sub(2)H sub(2 ) have allowed the determination of a structure with C sub(s) symmetry for this complex. CHBrF sub(2) interacts with the triple bond of acetylene via a C-H... pi contact (R(H... pi ) = 2.670(8) Aa) with the Br atom lying in the ab plane, located 3.293(40) Aa from a hydrogen atom of the HCCH molecule. The structure of CHBrF sub(2)...HCCH has been compared with recently studied related acetylene complexes, including a comparison with (and further structural analysis of) the CHClF sub(2)...HCCH complex.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp208603m