title: Vibrational spectra, structure, and theoretical calculations of 2-fluoro- and 3-fluoropyridine.
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 π bonding.
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, United States.
authors.forename: Praveenkumar
authors.initials: P
authors.lastname: Boopalachandran
authors.forename: Jaan
authors.initials: J
authors.lastname: Laane
mesh_terms: D005461:Fluorine / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: C521930:2-fluoropyridine; D011725:Pyridines; D005461:Fluorine