DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines
Original language description
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
Czech name
—
Czech description
—
Classification
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
—
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
—
Volume of the periodical
113
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
1384-1393
UT code for WoS article
000316630300018
EID of the result in the Scopus database
—