Приказ основних података о документу

dc.creatorBrkić, Dominik R.
dc.creatorBožić, Aleksandra R.
dc.creatorMarinković, Aleksandar
dc.creatorMilčić, Miloš
dc.creatorPrlainović, Nevena
dc.creatorAssaleh, Fathi H.
dc.creatorCvijetić, Ilija
dc.creatorNikolić, Jasmina
dc.creatorDrmanić, Saša
dc.date.accessioned2021-03-10T13:48:53Z
dc.date.available2021-03-10T13:48:53Z
dc.date.issued2018
dc.identifier.issn1386-1425
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/3971
dc.description.abstractThe ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (v(max)) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LEER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK(a), NMR chemical shifts and v(max) values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (D-CT) and amount of transferred charge (Q(CT)). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.rightsopenAccess
dc.sourceSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.subjectE/Z isomersen
dc.subjectSolvent effectsen
dc.subjectSubstituent effectsen
dc.subjectBader's analysisen
dc.subjectTD-DFT, 3D QSARen
dc.titleDetailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff baseen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage30
dc.citation.other196: 16-30
dc.citation.rankM21
dc.citation.spage16
dc.citation.volume196
dc.identifier.doi10.1016/j.saa.2018.01.080
dc.identifier.fulltexthttp://TechnoRep.tmf.bg.ac.rs/bitstream/id/1724/3968.pdf
dc.identifier.pmid29428893
dc.identifier.scopus2-s2.0-85041496731
dc.identifier.wos000428833000003
dc.type.versionpublishedVersion


Документи

Thumbnail

Овај документ се појављује у следећим колекцијама

Приказ основних података о документу