Standard

FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study. / Melikova, S. M.; Rutkowski, K. S.; Telkova, E.; Czarnik-Matusewicz, B.; Rospenk, M.; Herrebout, W.

In: Chemical Physics, Vol. 453-454, 2015, p. 26-34.

Research output: Contribution to journal › Article › peer-review

Harvard

Melikova, SM, Rutkowski, KS, Telkova, E, Czarnik-Matusewicz, B, Rospenk, M & Herrebout, W 2015, 'FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study', Chemical Physics, vol. 453-454, pp. 26-34. https://doi.org/10.1016/j.chemphys.2015.03.010

APA

Melikova, S. M., Rutkowski, K. S., Telkova, E., Czarnik-Matusewicz, B., Rospenk, M., & Herrebout, W. (2015). FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study. Chemical Physics, 453-454, 26-34. https://doi.org/10.1016/j.chemphys.2015.03.010

Vancouver

Melikova SM, Rutkowski KS, Telkova E, Czarnik-Matusewicz B, Rospenk M, Herrebout W. FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study. Chemical Physics. 2015;453-454:26-34. https://doi.org/10.1016/j.chemphys.2015.03.010

Author

Melikova, S. M. ; Rutkowski, K. S. ; Telkova, E. ; Czarnik-Matusewicz, B. ; Rospenk, M. ; Herrebout, W. / FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study. In: Chemical Physics. 2015 ; Vol. 453-454. pp. 26-34.

BibTeX

@article{bcaab01052a64308a1be97c741b140f5,
title = "FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study",
abstract = "The vibrational spectra of two H/D derivatives of enflurane are studied with the help of FTIR cryospectroscopy in liquefied Kr and Raman spectroscopy of pure liquid. The majority of fundamental bands are identified. Using MP2/6-311++ G(df, pd) calculations the six local minima are found on the potential energy surface and ascribed to the most stable conformers of enflurane. The vibrational frequencies, infrared intensities, and Raman activities are found at the same level of theory. The potential energy distribution is calculated for the most stable conformer. Assignment of the vibrational bands registered is performed using the results of calculations of the frequencies with {"}anharm'' option implemented in Gaussian. The model IR and Raman spectra built with the help of data of ab initio calculations reflect the basic features of experimental spectra. IR spectra of cryosolutions of enflurane and acetone in liquefied Kr suggest weak complex formation stabilized by {"}blue shifting'' H bonds. (C) 2015 Elsevier B.",
author = "Melikova, {S. M.} and Rutkowski, {K. S.} and E. Telkova and B. Czarnik-Matusewicz and M. Rospenk and W. Herrebout",
year = "2015",
doi = "10.1016/j.chemphys.2015.03.010",
language = "English",
volume = "453-454",
pages = "26--34",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - FTIR and Raman spectra of CH(D)FCl-CF2-O-CHF derivatives of enflurane. Experimental and ab initio study

AU - Melikova, S. M.

AU - Rutkowski, K. S.

AU - Telkova, E.

AU - Czarnik-Matusewicz, B.

AU - Rospenk, M.

AU - Herrebout, W.

PY - 2015

Y1 - 2015

N2 - The vibrational spectra of two H/D derivatives of enflurane are studied with the help of FTIR cryospectroscopy in liquefied Kr and Raman spectroscopy of pure liquid. The majority of fundamental bands are identified. Using MP2/6-311++ G(df, pd) calculations the six local minima are found on the potential energy surface and ascribed to the most stable conformers of enflurane. The vibrational frequencies, infrared intensities, and Raman activities are found at the same level of theory. The potential energy distribution is calculated for the most stable conformer. Assignment of the vibrational bands registered is performed using the results of calculations of the frequencies with "anharm'' option implemented in Gaussian. The model IR and Raman spectra built with the help of data of ab initio calculations reflect the basic features of experimental spectra. IR spectra of cryosolutions of enflurane and acetone in liquefied Kr suggest weak complex formation stabilized by "blue shifting'' H bonds. (C) 2015 Elsevier B.

AB - The vibrational spectra of two H/D derivatives of enflurane are studied with the help of FTIR cryospectroscopy in liquefied Kr and Raman spectroscopy of pure liquid. The majority of fundamental bands are identified. Using MP2/6-311++ G(df, pd) calculations the six local minima are found on the potential energy surface and ascribed to the most stable conformers of enflurane. The vibrational frequencies, infrared intensities, and Raman activities are found at the same level of theory. The potential energy distribution is calculated for the most stable conformer. Assignment of the vibrational bands registered is performed using the results of calculations of the frequencies with "anharm'' option implemented in Gaussian. The model IR and Raman spectra built with the help of data of ab initio calculations reflect the basic features of experimental spectra. IR spectra of cryosolutions of enflurane and acetone in liquefied Kr suggest weak complex formation stabilized by "blue shifting'' H bonds. (C) 2015 Elsevier B.

U2 - 10.1016/j.chemphys.2015.03.010

DO - 10.1016/j.chemphys.2015.03.010

M3 - Article

VL - 453-454

SP - 26

EP - 34

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

ER -

ID: 4010009