title: Infrared spectra, vibrational assignment, and ab initio calculations for N-bromo-hexafluoro-2-propanimine.
abstract: The infrared spectra of gaseous and solid N-bromo-hexafluoro-2-propanimine, (CF(3))(2)CNBr, have been obtained from 2000 to 50 cm(-1). The vibrational assignment for the normal modes is proposed based on infrared band contours, group frequencies and normal coordinate calculations utilizing C(s) symmetry. The structural parameters have been obtained from ab initio MP2(full)/6-311+G(d,p) calculations employing the Gaussian-03 program. Additionally, the frequencies and potential energy distributions for the normal modes have been calculated with the MP2(full)/6-31G(d). All of these results are compared to the corresponding data for some similar molecules.
authors.affiliation: Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110, USA.
authors.forename: Savitha S
authors.initials: SS
authors.lastname: Panikar
authors.forename: Gamil A
authors.initials: GA
authors.lastname: Guirgis
authors.forename: Tracie G
authors.initials: TG
authors.lastname: Sheehan
authors.forename: Douglas T
authors.initials: DT
authors.lastname: Durig
authors.forename: James R
authors.initials: JR
authors.lastname: Durig
mesh_terms: D001966:Bromine / Q000737:chemistry*; D007097:Imines / Q000737:chemistry*; D008027:Light; D011407:Propane / Q000031:analogs & derivatives* / Q000737:chemistry; D020005:Propanols / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration; D006845:Hydrocarbons, Fluorinated
chemical_list: D001966:Bromine; D007097:Imines; D011407:Propane; D020005:Propanols; C572877:N-bromo-hexafluoro-2-propanimine; C001337:hexafluoroisopropanol; D006845:Hydrocarbons, Fluorinated