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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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, in the title complexes. 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, in the title complexes. (en)
Title	On the nature of unusual intensity changes in the infrared spectra of the enflurane ... acetone complexes On the nature of unusual intensity changes in the infrared spectra of the enflurane ... acetone complexes (en)
skos:prefLabel	On the nature of unusual intensity changes in the infrared spectra of the enflurane ... acetone complexes On the nature of unusual intensity changes in the infrared spectra of the enflurane ... acetone complexes (en)
skos:notation	RIV/61388963:_____/13:00392840!RIV14-AV0-61388963
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	16
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Hobza, Pavel
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	93911
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00392840
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	shifting hydrogen-bonds; center-dot-o; molecular-orbital methods (en)
http://linked.open.../riv/klicoveSlovo	molecular-orbital methods center-dot-o shifting hydrogen-bonds
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[9C802AD03331]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	15
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Zierkiewicz, W. Zalesny, R.
http://linked.open...ain/vavai/riv/wos	000316803500029
issn	1463-9076
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c3cp50385b

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