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Solvent effect on the blue shifted weakly H-bound F3 CH...FCD3 complex. / Rutkowski, K. S.; Melikova, S. M.; Rodziewicz, P.; Herrebout, W. A.; van der Veken, B. J.; Koll, A.
в: Journal of Molecular Structure, Том 880, № 1-3, 27.05.2008, стр. 64-68.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Solvent effect on the blue shifted weakly H-bound F3 CH...FCD3 complex
AU - Rutkowski, K. S.
AU - Melikova, S. M.
AU - Rodziewicz, P.
AU - Herrebout, W. A.
AU - van der Veken, B. J.
AU - Koll, A.
PY - 2008/5/27
Y1 - 2008/5/27
N2 - Solvent effect on the νc frequency of CH stretching vibration of the blue shifted F3CH...FCD3 complex has been studied in liquefied N2, CO, Ar, Kr and Xe. In the case of Xe, the spectroscopic measurements have also been extended to the solid state. It was found that the νc position of the complex in the solutions studied lowers with respect to the value in the gas phase. In liquid Xe, characterized by the largest permittivity, this effect reaches its maximum value of ∼-14.5 cm-1. The νc frequency begins to grow again just below the freezing point of Xe, where a noticeable (∼15%) increase of the density of Xe occurs. The experimental results obtained for the liquid phase have been analyzed in the framework of the Onsager-like reaction field model and Polarizable Continuum Model (PCM) implemented into a standard Gaussian 98 Program.
AB - Solvent effect on the νc frequency of CH stretching vibration of the blue shifted F3CH...FCD3 complex has been studied in liquefied N2, CO, Ar, Kr and Xe. In the case of Xe, the spectroscopic measurements have also been extended to the solid state. It was found that the νc position of the complex in the solutions studied lowers with respect to the value in the gas phase. In liquid Xe, characterized by the largest permittivity, this effect reaches its maximum value of ∼-14.5 cm-1. The νc frequency begins to grow again just below the freezing point of Xe, where a noticeable (∼15%) increase of the density of Xe occurs. The experimental results obtained for the liquid phase have been analyzed in the framework of the Onsager-like reaction field model and Polarizable Continuum Model (PCM) implemented into a standard Gaussian 98 Program.
KW - Blue shifted H bond
KW - FCH...FCD complex
KW - IR spectra
KW - Solvent effect
UR - http://www.scopus.com/inward/record.url?scp=43249129146&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2007.10.026
DO - 10.1016/j.molstruc.2007.10.026
M3 - Article
AN - SCOPUS:43249129146
VL - 880
SP - 64
EP - 68
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - 1-3
ER -
ID: 36462086