Deutsch
 
Benutzerhandbuch Datenschutzhinweis Impressum Kontakt
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Ab initio and high resolution infrared study of FCΞCBr

MPG-Autoren
Es sind keine MPG-Autoren in der Publikation vorhanden
Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0024-3E87-6
Zusammenfassung
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.