title: Chirped pulse Fourier transform microwave study of 2,2,2-trifluoroethyl formate.
abstract: The rotational spectra of 2,2,2-trifluoroethyl formate and its three (13)C isotopologues have been measured with a molecular-beam-based, chirped-pulsed Fourier transform microwave spectrometer in combination with a conventional Balle-Flygare-type instrument up to 18 GHz. Although ab initio calculations predict the presence of two low-energy conformers (analogous to the trans and gauche forms of ethyl formate), the trans isomer was the only stable conformer observed. The r(s) geometry of the molecular main carbon frame was precisely derived based on a coplanar heavy-atom backbone of this conformer. ESPs of the two lowest energy conformers were calculated to obtain information about the role of through-space effects on their structures and relative stability.
authors: Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, Canada R3T 2N2.
authors: Luca
authors: L
authors: Evangelisti
authors: Adam
authors: A
authors: Grabowiecki
authors: Jennifer
authors: J
authors: van Wijngaarden
mesh_terms: D005561:Formates / Q000737:chemistry*; D008872:Microwaves; D008968:Molecular Conformation; D011789:Quantum Theory
chemical_list: C446681:2,2,2-trifluoroethyl formate; D005561:Formates