Приказ основних података о документу

dc.creatorArsovski, Violeta M
dc.creatorBožić, Bojan
dc.creatorMirkovic, Jelena M
dc.creatorVitnik, Vesna
dc.creatorVitnik, Željko
dc.creatorPetrović, Slobodan D.
dc.creatorUšćumlić, Gordana
dc.creatorMijin, Dušan
dc.date.accessioned2019-01-30T17:45:31Z
dc.date.available2019-01-30T17:45:31Z
dc.date.issued2015
dc.identifier.issn1610-2940
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/1719
dc.description.abstractTo complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.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.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Modeling
dc.subjectLFER analysisen
dc.subjectN,N '-bisarylmalonamideen
dc.subjectChemical shiften
dc.subjectDFT calculationen
dc.titleComputational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractМирковиц, Јелена М; Aрсовски, Виолета М; Витник, Жељко; Витник, Весна; Мијин, Дусан З; Бозиц, Бојан Д; Петровић, Слободан Д.; Усцумлиц, Гордана С;
dc.citation.volume21
dc.citation.issue9
dc.citation.other21(9):
dc.citation.rankM22
dc.identifier.pmid26289037
dc.identifier.doi10.1007/s00894-015-2777-z
dc.identifier.scopus2-s2.0-84939781535
dc.identifier.wos000360850900014
dc.type.versionpublishedVersion


Документи

Thumbnail

Овај документ се појављује у следећим колекцијама

Приказ основних података о документу