title: Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase.
abstract: FTIR spectra of the gas phase Cl3CD+TMA mixture have been studied at room temperature in ∼800-4000 cm(-1) frequency domain. The formation of the H-bonded Cl3CD…TMA complex has been detected. Spectroscopic parameters of the band ascribed to the complex were evaluated. MP2 frozen core ab initio calculations have been carried out with the Pople-type 6-311++G(d,p) basis set. The equilibrium geometries and harmonic vibrational frequencies of the complex were obtained using CP-corrected gradient techniques. The ''freq=anharm'' option has been tested for Cl3CD monomer and Cl3CD…TMA complex to examine possible anharmonic effects on the vibrations localized on the proton donor. The effects of Darling-Dennison and Fermi resonances on the frequency of the stretching vibration of the CH proton donor were analyzed.
authors.affiliation: Department of Physics, St. Petersburg State University, Ulianovskaja 3, 198504 St. Petersburg, Russia. Electronic address: rutkowsk@molsp.phys.spbu.ru.
authors.forename: K S
authors.initials: KS
authors.lastname: Rutkowski
authors.affiliation: Department of Physics, St. Petersburg State University, Ulianovskaja 3, 198504 St. Petersburg, Russia.
authors.forename: S M
authors.initials: SM
authors.lastname: Melikova
authors.affiliation: Department of Physics, St. Petersburg State University, Ulianovskaja 3, 198504 St. Petersburg, Russia.
authors.forename: O V
authors.initials: OV
authors.lastname: Linok
authors.affiliation: Department of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383 Wroclaw, Poland.
authors.forename: B
authors.initials: B
authors.lastname: Czarnik-Matusewicz
authors.affiliation: Department of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383 Wroclaw, Poland.
authors.forename: M
authors.initials: M
authors.lastname: Rospenk
mesh_terms: D002725:Chloroform / Q000737:chemistry*; D005740:Gases; D006860:Hydrogen Bonding; D008744:Methylamines / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D005740:Gases; D008744:Methylamines; D002725:Chloroform; C023336:trimethylamine
keywords: Anharmonisity; Chloroform; FTIR spectroscopy; Fermi resonance; Gas phase; H-bond