On the nature of unusual intensity changes in the infrared spectra of the enflurane ... acetone complexes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00392840" target="_blank" >RIV/61388963:_____/13:00392840 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c3cp50385b" target="_blank" >http://dx.doi.org/10.1039/c3cp50385b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3cp50385b" target="_blank" >10.1039/c3cp50385b</a>

Result language
angličtina
Original language name
On the nature of unusual intensity changes in the infrared spectra of the enflurane ... acetone complexes
Original language description
Recently, the blue-shifting hydrogen bonded complexes between enflurane and acetone have been investigated [W. Zierkiewicz, B. Czarnik-Matusewicz and D. Michalska, J. Phys. Chem. A, 2011, 115, 11362]. It has been shown that enflurane is a particularly interesting system due to its ability to form the blue-shifting C-H center dot center dot center dot O hydrogen bonded complexes accompanied by both a decrease and an increase of IR intensity of the corresponding nu(C-H) bands. In the current paper the origin of different intensity changes of the two C-H stretching vibrations in these complexes is elucidated based on solid quantitative grounds. The derivatives of the components of the dipole moment along the C-H stretching normal modes in the enflurane monomer and their changes upon complexation are discussed. Moreover, ten different exchange-correlation functionals were tested with regard to their performance in the prediction of IR intensity changes of the nu(C-H) stretching vibrations,
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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