Vibrational spectra, structure, and theoretical calculations of 2-fluoro- and 3-fluoropyridine. Academic Article

abstract

• The infrared and Raman spectra of liquid and vapor-phase 2-fluoropyridine and 3-fluoropyridine have been recorded and assigned. Ab initio and DFT calculations were carried out to compute the molecular structures and to verify the vibrational assignments. The observed and calculated spectra agree extremely well. The ring bond distances of the fluoropyridines are very similar to those of pyridine except for a shortening of the C-N(F) bond in 2-fluoropyridine. The C-F bond stretching frequencies are similar to that in fluorobenzene reflecting the influence of the ring bonding.

authors

• Laane, Jaan

published proceedings

• Spectrochim Acta A Mol Biomol Spectrosc

author list (cited authors)

• Boopalachandran, P., & Laane, J.

citation count

• 20

complete list of authors

• Boopalachandran, Praveenkumar||Laane, Jaan

publication date

• September 2011

publisher

• Elsevier  Publisher

published in

• n1386-1425ISSN  Journal

keywords

• Fluorine
• Models, Molecular
• Models, Theoretical
• Molecular Structure
• Pyridines
• Quantum Theory
• Spectrophotometry, Ultraviolet
• Spectroscopy, Fourier Transform Infrared
• Spectrum Analysis, Raman
• Vibration

PubMed Central ID

• 21570895

Digital Object Identifier (DOI)

• 10.1016/j.saa.2011.04.041

start page

• 1191

end page

• 1195

volume

• 79

issue

• 5

URL

• http://dx.doi.org/10.1016/j.saa.2011.04.041