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dc.creatorArsovski, Violeta M
dc.creatorBožić, Bojan
dc.creatorMirkovic, Jelena M
dc.creatorVitnik, Vesna
dc.creatorVitnik, Željko
dc.creatorFabian, Walter M F
dc.creatorPetrović, Slobodan D.
dc.creatorMijin, Dušan
dc.date.accessioned2019-01-30T17:41:54Z
dc.date.available2019-01-30T17:41:54Z
dc.date.issued2014
dc.identifier.issn1610-2940
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1545
dc.description.abstractThe UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.en
dc.publisherSpringer, New York
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/Integrated and Interdisciplinary Research (IIR or III)/45007/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectLFER and LSER modelen
dc.subjectN,N '-bisarylmalonamideen
dc.subjectSolvent and substituent effecten
dc.subjectDFT calculationen
dc.titleSpectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effectsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВитник, Весна; Мијин, Дусан З; Витник, Жељко; Петровић, Слободан Д.; Фабиан, Wалтер М Ф; Мирковиц, Јелена М; Aрсовски, Виолета М; Бозиц, Бојан Д;
dc.citation.volume20
dc.citation.issue8
dc.citation.other20(8):
dc.citation.rankM22
dc.identifier.pmid25116150
dc.identifier.doi10.1007/s00894-014-2384-4
dc.identifier.rcubConv_3198
dc.identifier.scopus2-s2.0-84956914756
dc.identifier.wos000340869400016
dc.type.versionpublishedVersion


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