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The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures. / Rutkowski, K.S.; Melikova, S.M.; Asfin, R.E.; Czarnik-Matusewicz, B.; Rospenk, M.

In: Journal of Molecular Structure, Vol. 1072, No. 1, 2014, p. 32-37.

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

Harvard

Rutkowski, KS, Melikova, SM, Asfin, RE, Czarnik-Matusewicz, B & Rospenk, M 2014, 'The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures.', Journal of Molecular Structure, vol. 1072, no. 1, pp. 32-37. https://doi.org/10.1016/j.molstruc.2013.12.014

APA

Rutkowski, K. S., Melikova, S. M., Asfin, R. E., Czarnik-Matusewicz, B., & Rospenk, M. (2014). The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures. Journal of Molecular Structure, 1072(1), 32-37. https://doi.org/10.1016/j.molstruc.2013.12.014

Vancouver

Rutkowski KS, Melikova SM, Asfin RE, Czarnik-Matusewicz B, Rospenk M. The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures. Journal of Molecular Structure. 2014;1072(1):32-37. https://doi.org/10.1016/j.molstruc.2013.12.014

Author

Rutkowski, K.S. ; Melikova, S.M. ; Asfin, R.E. ; Czarnik-Matusewicz, B. ; Rospenk, M. / The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures. In: Journal of Molecular Structure. 2014 ; Vol. 1072, No. 1. pp. 32-37.

BibTeX

@article{1b9477f037bc4aee970a07b16131b3dc,
title = "The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures.",
abstract = "An infrared and ab initio (MP2/6-311++G(2d,2p)) study of complexes of chloroform (Cl3CH(D)) and halothane (CHClBrCF3) with weak - methyl fluoride (FCD3) and strong - trimethylamine (N(CH(D) 3)3 TMA) proton acceptors in the gas phase near the room temperature is presented. The so called blue shifting hydrogen bond has been identified in the former case and the formation of conventional H-bond with the red frequency shift of CH stretching vibration of the proton donors was observed in the latter case. An attempt of temperature spectroscopic measurements has been made for the systems studied to estimate the formation energy. In the case of Cl3CD...N(CH3)3 complex this value equals -23(2) kJ/mol. The results obtained in ab inito calculations generally agree with those obtained in IR spectroscopic measurements, however they overestimate the frequency shift caused by the complex formation, especially in the case of the red-shifting H-bonds. Possible origin of such overestimation is discussed shortly. {\textcopyright} 2013 Elsevie",
author = "K.S. Rutkowski and S.M. Melikova and R.E. Asfin and B. Czarnik-Matusewicz and M. Rospenk",
year = "2014",
doi = "10.1016/j.molstruc.2013.12.014",
language = "English",
volume = "1072",
pages = "32--37",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "1",

}

RIS

TY - JOUR

T1 - The gas phase FTIR studies of chloroform + B and halothane + B (B = TMA, FCD3) mixtures.

AU - Rutkowski, K.S.

AU - Melikova, S.M.

AU - Asfin, R.E.

AU - Czarnik-Matusewicz, B.

AU - Rospenk, M.

PY - 2014

Y1 - 2014

N2 - An infrared and ab initio (MP2/6-311++G(2d,2p)) study of complexes of chloroform (Cl3CH(D)) and halothane (CHClBrCF3) with weak - methyl fluoride (FCD3) and strong - trimethylamine (N(CH(D) 3)3 TMA) proton acceptors in the gas phase near the room temperature is presented. The so called blue shifting hydrogen bond has been identified in the former case and the formation of conventional H-bond with the red frequency shift of CH stretching vibration of the proton donors was observed in the latter case. An attempt of temperature spectroscopic measurements has been made for the systems studied to estimate the formation energy. In the case of Cl3CD...N(CH3)3 complex this value equals -23(2) kJ/mol. The results obtained in ab inito calculations generally agree with those obtained in IR spectroscopic measurements, however they overestimate the frequency shift caused by the complex formation, especially in the case of the red-shifting H-bonds. Possible origin of such overestimation is discussed shortly. © 2013 Elsevie

AB - An infrared and ab initio (MP2/6-311++G(2d,2p)) study of complexes of chloroform (Cl3CH(D)) and halothane (CHClBrCF3) with weak - methyl fluoride (FCD3) and strong - trimethylamine (N(CH(D) 3)3 TMA) proton acceptors in the gas phase near the room temperature is presented. The so called blue shifting hydrogen bond has been identified in the former case and the formation of conventional H-bond with the red frequency shift of CH stretching vibration of the proton donors was observed in the latter case. An attempt of temperature spectroscopic measurements has been made for the systems studied to estimate the formation energy. In the case of Cl3CD...N(CH3)3 complex this value equals -23(2) kJ/mol. The results obtained in ab inito calculations generally agree with those obtained in IR spectroscopic measurements, however they overestimate the frequency shift caused by the complex formation, especially in the case of the red-shifting H-bonds. Possible origin of such overestimation is discussed shortly. © 2013 Elsevie

U2 - 10.1016/j.molstruc.2013.12.014

DO - 10.1016/j.molstruc.2013.12.014

M3 - Article

VL - 1072

SP - 32

EP - 37

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1

ER -

ID: 7004879