Issue 7, 2019

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

Abstract

The equilibrium structure for 1-chloro-1-fluoroethene is reported. The structure has been obtained by a least-squares fit procedure using the available experimental ground-state rotational constants of eight isotopologues. Vibrational effects have been removed from the rotational constants using the vibration–rotation interaction constants derived from computed quadratic and cubic force fields obtained with the required quantum chemical calculations carried out by using both coupled cluster and density functional theory. The semi-experimental geometry obtained in this way has been also compared with the corresponding theoretical predictions obtained at the CCSD(T) level after extrapolation to the complete basis set limit and inclusion of core-valence corrections. These results allow completion of the molecular geometries of the isomers of chlorofluoroethene in addition to the cis and trans forms of 1-chloro-2-fluoroethene already published.

Graphical abstract: Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

Article information

Article type
Paper
Submitted
31 júl 2018
Accepted
27 sep 2018
First published
27 sep 2018

Phys. Chem. Chem. Phys., 2019,21, 3615-3625

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

A. Gambi, A. Pietropolli Charmet, P. Stoppa, N. Tasinato, G. Ceselin and V. Barone, Phys. Chem. Chem. Phys., 2019, 21, 3615 DOI: 10.1039/C8CP04888F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements