Ab initio and high resolution infrared study of FCΞCBr

Breidung, Jürgen; Bürger, H.; McNaughton, D.; Senzlober, M.; Thiel, Walter

doi:10.1016/S1386-1425(98)00270-4

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Ab initio and high resolution infrared study of FCΞCBr

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Breidung, J., Bürger, H., McNaughton, D., Senzlober, M., & Thiel, W. (1999). Ab initio and high resolution infrared study of FCΞCBr. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 55(3), 695-708. doi:10.1016/S1386-1425(98)00270-4.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-3E87-6

Abstract

High-level ab initio calculations with large basis sets are reported for bromofluoroethyne, FCCBr. Based on CCSD(T) results, an empirically corrected theoretical equilibrium geometry is derived. Correlated harmonic (CCSD(T)) and anharmonic (MP2) force fields provide theoretical predictions for the fundamental vibrational wavenumbers and many other spectroscopic constants. The experimental section describes a new synthesis of FCCBr by pyrolysis of 2-bromo-1, 3-difluoro-4,5,6-triazine. High resolution infrared spectra are recorded and analyzed in the region between 100 and 2500 cm⁻¹. All fundamental bands except ν₄ as well as several combination, overtone, and hot bands are observed. The molecular parameters derived from these spectra are in excellent agreement with the ab initio results.