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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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,

Název v anglickém jazyce

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

Popis výsledku anglicky

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,

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

15

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

6001-6007

Kód UT WoS článku

000316803500029

EID výsledku v databázi Scopus

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