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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.

в: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Том 136, № PA, 2015, стр. 95-99.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Rutkowski, KS, Melikova, SM, Linok, OV, Czarnik-Matusewicz, B & Rospenk, M 2015, 'Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Том. 136, № PA, стр. 95-99. https://doi.org/10.1016/j.saa.2013.10.055

APA

Rutkowski, K. S., Melikova, S. M., Linok, O. V., Czarnik-Matusewicz, B., & Rospenk, M. (2015). Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 136(PA), 95-99. https://doi.org/10.1016/j.saa.2013.10.055

Vancouver

Rutkowski KS, Melikova SM, Linok OV, Czarnik-Matusewicz B, Rospenk M. Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2015;136(PA):95-99. https://doi.org/10.1016/j.saa.2013.10.055

Author

Rutkowski, K.S. ; Melikova, S.M. ; Linok, O.V. ; Czarnik-Matusewicz, B. ; Rospenk, M. / Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase. в: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2015 ; Том 136, № PA. стр. 95-99.

BibTeX

@article{99f900edfeed4d96a1eab01e639e9047,
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.",
author = "K.S. Rutkowski and S.M. Melikova and O.V. Linok and B. Czarnik-Matusewicz and M. Rospenk",
year = "2015",
doi = "10.1016/j.saa.2013.10.055",
language = "English",
volume = "136",
pages = "95--99",
journal = "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY",
issn = "1386-1425",
publisher = "Elsevier",
number = "PA",

}

RIS

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