Research output: Contribution to journal › Article › peer-review
Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase. / Rutkowski, K.S.; Melikova, S.M.; Linok, O.V.; Czarnik-Matusewicz, B.; Rospenk, M.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 136, No. PA, 2015, p. 95-99.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase
AU - Rutkowski, K.S.
AU - Melikova, S.M.
AU - Linok, O.V.
AU - Czarnik-Matusewicz, B.
AU - Rospenk, M.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
U2 - 10.1016/j.saa.2013.10.055
DO - 10.1016/j.saa.2013.10.055
M3 - Article
VL - 136
SP - 95
EP - 99
JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
SN - 1386-1425
IS - PA
ER -
ID: 4010034