Internal dynamics in the molecular complex of CF3CN and H2O

Phys Chem Chem Phys. 2015 Jul 14;17(26):17266-70. doi: 10.1039/c5cp01550b.

Abstract

The rotational spectrum of trifluoroacetonitrile-water complex has been studied by pulsed-nozzle, Fourier transform microwave spectroscopy. Both a-type and b-type transitions have been observed. The rotational constants, centrifugal distortion constants, and the (14)N nuclear quadrupole coupling constants have been determined. The complex is T-shaped, with the oxygen atom from the water located 3.135 Å from the carbon atom of CF3 of the trifluoroacetonitrile molecule.