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Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study. / Melikova, S. M.; Rutkowski, K. S.; Horochowska, M.; Rospenk, M.

в: Journal of Molecular Structure, Том 1134, 15.04.2017, стр. 374-380.

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

Harvard

Melikova, SM, Rutkowski, KS, Horochowska, M & Rospenk, M 2017, 'Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study', Journal of Molecular Structure, Том. 1134, стр. 374-380. https://doi.org/10.1016/j.molstruc.2016.12.086

APA

Melikova, S. M., Rutkowski, K. S., Horochowska, M., & Rospenk, M. (2017). Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study. Journal of Molecular Structure, 1134, 374-380. https://doi.org/10.1016/j.molstruc.2016.12.086

Vancouver

Melikova SM, Rutkowski KS, Horochowska M, Rospenk M. Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study. Journal of Molecular Structure. 2017 Апр. 15;1134:374-380. https://doi.org/10.1016/j.molstruc.2016.12.086

Author

Melikova, S. M. ; Rutkowski, K. S. ; Horochowska, M. ; Rospenk, M. / Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study. в: Journal of Molecular Structure. 2017 ; Том 1134. стр. 374-380.

BibTeX

@article{6af4d12f16a7462a9741fb831b892b34,
title = "Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study",
abstract = "The IR spectrum of isoflurane dissolved in liquid Kr, and Xe, and Raman spectrum of pure liquid are registered and analyzed. Fundamental bands are assigned using “anharm” option of ab initio calculations. Estimations based on calculated thermodynamic and spectroscopic parameters confirm experimentally found temperature effect of noticeable redistribution of intensity of selected pair of bands ascribed to the most populated two rotamers. Concentrations of two rotamers become comparable at T∼295 K.",
keywords = "ab initio calculations, Anharmonicity, Conformation, FTIR cryospectroscopy, Isoflurane",
author = "Melikova, {S. M.} and Rutkowski, {K. S.} and M. Horochowska and M. Rospenk",
note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",
year = "2017",
month = apr,
day = "15",
doi = "10.1016/j.molstruc.2016.12.086",
language = "English",
volume = "1134",
pages = "374--380",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study

AU - Melikova, S. M.

AU - Rutkowski, K. S.

AU - Horochowska, M.

AU - Rospenk, M.

N1 - Publisher Copyright: © 2016 Elsevier B.V. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2017/4/15

Y1 - 2017/4/15

N2 - The IR spectrum of isoflurane dissolved in liquid Kr, and Xe, and Raman spectrum of pure liquid are registered and analyzed. Fundamental bands are assigned using “anharm” option of ab initio calculations. Estimations based on calculated thermodynamic and spectroscopic parameters confirm experimentally found temperature effect of noticeable redistribution of intensity of selected pair of bands ascribed to the most populated two rotamers. Concentrations of two rotamers become comparable at T∼295 K.

AB - The IR spectrum of isoflurane dissolved in liquid Kr, and Xe, and Raman spectrum of pure liquid are registered and analyzed. Fundamental bands are assigned using “anharm” option of ab initio calculations. Estimations based on calculated thermodynamic and spectroscopic parameters confirm experimentally found temperature effect of noticeable redistribution of intensity of selected pair of bands ascribed to the most populated two rotamers. Concentrations of two rotamers become comparable at T∼295 K.

KW - ab initio calculations

KW - Anharmonicity

KW - Conformation

KW - FTIR cryospectroscopy

KW - Isoflurane

UR - http://www.scopus.com/inward/record.url?scp=85008423085&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2016.12.086

DO - 10.1016/j.molstruc.2016.12.086

M3 - Article

AN - SCOPUS:85008423085

VL - 1134

SP - 374

EP - 380

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

ER -

ID: 13343058