Vibrational spectroscopy of 3,4-difluorocyclobutenes: cis-d0, trans-d0 and trans-d4 species

Abstract

Infrared and Raman spectra were recorded for cis-3,4-difluorocyclobutene (cDFCB) and trans-3,4-difluorocyclobutene-d4. Unscaled density functional theory (DFT) calculations of frequencies and intensities at the B3LYP/6-311++G(d,p) level supported the complete assignment of the vibrational fundamentals. The previous assignment of fundamentals of trans-3,4-difluorocyclobutene was revised. An unusual blue shift occurs for the methylenic CH-stretching frequencies of cis-3,4-difluorocyclobutene in going from the gas phase to the liquid phase. This hydrogen bond effect is related to similar observations recently reported and interpreted. The blue shift does not occur for the vinylic CH bonds of the cis isomer and does not occur for either type of CH bond in the trans isomer.

Publisher

Elsevier BV

Publication Date

1-1-2005

Publication Title

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1016/j.saa.2004.11.062

Keywords

Infrared spectra, Raman spectra, DFT predictions of frequencies and intensities, Vibrational fundamentals, Blue-shifted CH-stretching frequencies, Fluorocarbons

Language

English

Format

text

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