Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62157124%3A16370%2F15%3A43873810" target="_blank" >RIV/62157124:16370/15:43873810 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.saa.2015.06.077" target="_blank" >http://dx.doi.org/10.1016/j.saa.2015.06.077</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.saa.2015.06.077" target="_blank" >10.1016/j.saa.2015.06.077</a>
Alternative languages
Result language
angličtina
Original language name
Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid
Original language description
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations was done using GAR2PED program. H-1 NMR chemical shifts calculations were carried out by using B3LYP functional with SDD basis set. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported. The calculated geometrical parameters are in agreement with that of similar derivatives. The title compound forms a stable complex with PknB as is evident from the binding affinity values and the molecular
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
FR - Pharmacology and apothecary chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica acta part A-molecular and biomolecular spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
151
Issue of the periodical within the volume
December
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
184-197
UT code for WoS article
000361861300025
EID of the result in the Scopus database
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