DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00392899" target="_blank" >RIV/61388963:_____/13:00392899 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/qua.24320" target="_blank" >http://dx.doi.org/10.1002/qua.24320</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/qua.24320" target="_blank" >10.1002/qua.24320</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines

Popis výsledku v původním jazyce

Nine biologically active theophylline derivatives were investigated using quantum chemical methods (density functional theory level). All calculations were performed at B3LYP/6-31G** level of theory. The electrostatic potential charges, highest occupiedmolecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) gap, dipole moment, vibration frequencies, and electronic spectra were calculated. Log P was determined by Ghose-Crippen method. All of the compounds under study are polar and negativelycharged, which is necessary for their interaction with the receptors/enzymes. Majority of the compounds are lipophilic and they can easily diffuse through the cell membrane. The observed differences between the calculated and the experimental vibrationfrequencies in the Fourier Transform Infrared Spectroscopy (FTIR) spectra are established to be mainly in NH and OH bands, due to hydrogen bonds formation. The discrepancies between theoretical and experimental electronic spectra may be d

Název v anglickém jazyce

DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines

Popis výsledku anglicky

Nine biologically active theophylline derivatives were investigated using quantum chemical methods (density functional theory level). All calculations were performed at B3LYP/6-31G** level of theory. The electrostatic potential charges, highest occupiedmolecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) gap, dipole moment, vibration frequencies, and electronic spectra were calculated. Log P was determined by Ghose-Crippen method. All of the compounds under study are polar and negativelycharged, which is necessary for their interaction with the receptors/enzymes. Majority of the compounds are lipophilic and they can easily diffuse through the cell membrane. The observed differences between the calculated and the experimental vibrationfrequencies in the Fourier Transform Infrared Spectroscopy (FTIR) spectra are established to be mainly in NH and OH bands, due to hydrogen bonds formation. The discrepancies between theoretical and experimental electronic spectra may be d

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

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

—

Svazek periodika

113

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

1384-1393

Kód UT WoS článku

000316630300018

EID výsledku v databázi Scopus

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