The Molecular Structure and Curious Motions in 1,1-Difluorosilacyclopent-3-Ene and Silacyclopent-3-Ene as Determined by Microwave Spectroscopy and Quantum Chemical Calculations

Author

Thomas M.C. McFadden
Nicole Moon
Frank E. Marshall
Amanda J. Duerden
Esther J. Ocola
Jaan Laane
Gamil A. Guirgis
Garry S. Grubbs, Missouri University of Science and TechnologyFollow

Abstract

The molecules 1,1-difluorosilacyclopent-3-ene (3SiCPF2) and silacyclopent-3-ene (3SiCP) have been synthesized and studied using chirped pulse, Fourier transform microwave (CP-FTMW) spectroscopy. For 3SiCP this is the first ever microwave study of the molecule and, for 3SiCPF2, the spectra reported in this work have been combined with that of previous work in a global fit. The spectra of each contain splitting which has been fit using a Hamiltonian consisting of semirigid and Coriolis coupling parameters. A refit of the original 3SiCPF2 work was also carried out. All fits and approaches are reported. Analyses of the spectra provide evidence that the molecule is planar which is in agreement with the high-level calculations, but the source of the splitting in the spectra has not been determined. This journal is

Recommended Citation

T. M. McFadden et al., "The Molecular Structure and Curious Motions in 1,1-Difluorosilacyclopent-3-Ene and Silacyclopent-3-Ene as Determined by Microwave Spectroscopy and Quantum Chemical Calculations," Physical Chemistry Chemical Physics, vol. 24, no. 4, pp. 2454 - 2464, Royal Society of Chemistry, Jan 2022.

The definitive version is available at https://doi.org/10.1039/d1cp04286f

Department(s)

Chemistry

Comments

National Science Foundation, Grant 1429308

International Standard Serial Number (ISSN)

1463-9076

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2023 Royal Society of Chemistry, All rights reserved.

Publication Date

28 Jan 2022

PubMed ID

35022647