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Updated: May 2, 2026

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
Rotational spectroscopic studies of C-H · · · F interactions in the vinyl fluoride · · · difluoromethane complex
Cori L Christenholz1, Daniel A Obenchain, Rebecca A Peebles
1Department of Chemistry, Eastern Illinois University , 600 Lincoln Avenue, Charleston, Illinois 61920, United States.
Abstract:
Rotational spectra of the normal isotopic species and three (13)C isotopologues of the 1:1 complex between vinyl fluoride (CH2 ═ CHF) and difluoromethane (CH2F2) have been measured using 480 MHz bandwidth chirped-pulse Fourier-transform microwave spectroscopy in the 6.5-20 GHz region. A structure for this dimer has been determined by fitting the moments of inertia of all isotopologues and confirmed by calculation of Kraitchman single isotopic substitution coordinates. The structure is consistent with that determined by ab initio geometry optimization at the MP2/6-311++G(2d,2p) level and has the difluoromethane subunit located on the CHF side of the vinyl fluoride subunit with three C-H · · · F contacts and with the hydrogen atoms of the CH2F2 straddling the vinyl fluoride symmetry plane.
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