Microwave Spectrum and Novel Molecular Structure of (Z)-1-Chloro-3,3,3-trifluoropropene-Acetylene.
J Phys Chem A
; 127(30): 6241-6250, 2023 Aug 03.
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| ID: mdl-37471081
ABSTRACT
The gas-phase heterodimer formed between (Z)-1-chloro-3,3,3-trifluoropropene and acetylene is investigated using quantum chemistry calculations and observed via chirped-pulse Fourier transform microwave (FTMW) spectroscopy. Subsequent analysis of higher resolution spectra, including those using a sample enriched in H13C13CH, obtained with a Balle-Flygare FTMW spectrometer reveals a novel structure, as predicted by theory, for the complex, in which the acetylene functions as the gas-phase (Lewis) base and the halopropene as the acid. In the equilibrium structure, the acetylene molecule is located perpendicular to the symmetry plane of (Z)-1-chloro-3,3,3-trifluoropropene with the triple bond interacting with the two olefinic hydrogens. Mapped electrostatic potential surfaces suggest that this structure results from a reduction in the nucleophilicity of the halogen atoms as compared to previously studied acetylene halo-olefin complexes and a concomitant increase in the electrophilicity of the hydrogen atoms.
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2023
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