The rotational spectra of 2,2,2-trifluoroethyl formate and its three 13C 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 abinitio 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.
L. Evangelisti, A. Grabowiecki, J. van Wijngaarden (2011). Chirped-Pulse Fourier Transform Microwave Study of 2,2,2-Trifluoroethyl Formate. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 115, 8488-8492 [10.1021/jp2047129].
Chirped-Pulse Fourier Transform Microwave Study of 2,2,2-Trifluoroethyl Formate
EVANGELISTI, LUCA;
2011
Abstract
The rotational spectra of 2,2,2-trifluoroethyl formate and its three 13C 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 abinitio 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
