Observation of C-H{\cdots}π Interactions: Microwave Spectra and Structures of the CH2FX{\cdots}HCCH (X=F, Cl) Weakly Bound Complexes

Details Observation of C-H{\cdots}π Interactions: Microwave Spectra and Structures of the CH2FX{\cdots}HCCH (X=F, Cl) Weakly Bound Complexes Observation of C-H{\cdots}π Interactions: Microwave Spectra and Structures of the CH2FX{\cdots}HCCH (X=F, Cl) Weakly Bound Complexes

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..conferc12e&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Computer Science

Microwave

Scientific paper

With an interest in characterizing C-H{\cdots}π interactions, CH2F2{\cdots}HCCH and CH2ClF{\cdots}HCCH have been examined by Fourier-transform microwave (FTMW) spectroscopy. These interactions involve the π bond in acetylene acting as a hydrogen bond acceptor to both hydrogen atoms of CH2FX. In addition, there is a secondary contact between one hydrogen atom from acetylene and the X atom in the halomethane (X=F in CH2F2, X=Cl in CH2ClF).
Initial assignments for the most abundant isotopologues of both species were completed using the chirped-pulse FTMW spectrometers at the University of Virginia (CH2ClF{\cdots}HCCH) and at Eastern Illinois University (CH2F2{\cdots}HCCH). Rotational constants obtained from experiment are in good agreement with those of the most stable orientations predicted by ab initio calculations at the MP2/6-311++G(2d,2p) level. Multiple isotopically substituted species for each complex were measured using a Balle-Flygare cavity FTMW spectrometer at Eastern Illinois University. Spectroscopic parameters for all observed isotopologues will be presented, and a comparison of the C-H\cdotsπ interactions in these and related complexes will be discussed.

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