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dc.creatorBanjac, Nebojsa R.
dc.creatorBožić, Bojan
dc.creatorMirkovic, Jelena M.
dc.creatorVitnik, Vesna
dc.creatorVitnik, Željko
dc.creatorValentic, Natasa V.
dc.creatorUšćumlić, Gordana
dc.date.accessioned2019-01-30T17:52:33Z
dc.date.available2019-01-30T17:52:33Z
dc.date.issued2017
dc.identifier.issn0022-2860
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2054
dc.description.abstractA series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.en
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure
dc.subjectSuccinimideen
dc.subjectAbsorption spectraen
dc.subjectSolvent effecten
dc.subjectSubstituent effecten
dc.subjectQuantum chemical calculationen
dc.titleExperimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimidesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractМирковиц, Јелена М.; Бозиц, Бојан Д.; Усцумлиц, Гордана С.; Валентиц, Натаса В.; Витник, Весна; Бањац, Небојса Р.; Витник, Жељко;
dc.citation.volume1129
dc.citation.spage271
dc.citation.epage282
dc.citation.other1129: 271-282
dc.citation.rankM22
dc.description.otherThe peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3029]
dc.identifier.doi10.1016/j.molstruc.2016.09.086
dc.identifier.rcubConv_3317
dc.identifier.scopus2-s2.0-84989911431
dc.identifier.wos000389785400034
dc.type.versionpublishedVersion


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