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.
2011
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].
L. Evangelisti; A. Grabowiecki; J. van Wijngaarden
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/129748
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