Login / Signup

Microwave Spectrum and Novel Molecular Structure of ( Z )-1-Chloro-3,3,3-trifluoropropene-Acetylene.

Helen O LeungMark D MarshallSeohyun Hong
Published in: The journal of physical chemistry. A (2023)
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 H 13 C 13 CH, 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.
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • single molecule
  • high resolution
  • density functional theory
  • blood pressure
  • radiofrequency ablation
  • drug discovery
  • human health
  • candida albicans