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dc.creatorVitnik, Vesna
dc.creatorVitnik, Željko
dc.creatorBanjac, Nebojša R.
dc.creatorValentić, Nataša V.
dc.creatorUšćumlić, Gordana
dc.creatorJuranić, Ivan
dc.date.accessioned2019-10-23T13:13:33Z
dc.date.available2015-08-07
dc.date.issued2014
dc.identifier.issn1386-1425
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3160
dc.description.abstractThis study represents an integrated approach towards understanding the vibrational, electronic, NMR, and structural aspects, and reactivity of 1-(4-chloro-phenyl)-3-phenyl-succinimide (CPPS). A detailed interpretation of the FT-IR, UV and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) B3LYP method using 6-31G(d,p) and 6-311++G(d,p) basis set. The scaled theoretical wave-number showed very good agreement with the experimental values. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge-Invariant Atomic Orbital (GIAO) method. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the sigma* and pi* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-Vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent (TD-DFT) approach. To estimate chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of the molecule.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/261499/EU//
dc.rightsembargoedAccess
dc.sourceSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.subject1-(4-Chloro-phenyl)-3-phenyl-succinimideen
dc.subjectVibrational spectraen
dc.subjectNMRen
dc.subjectUV-Visen
dc.subjectNBOen
dc.subjectTD-DFTen
dc.titleQuantum mechanical and spectroscopic (FT-IR, C-13, H-1 NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimideen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВалентиц, Натаса В.; Бањац, Небојса Р.; Витник, Весна; Витник, Жељко; Ушћумлић, Гордана; Јуранић, Иван;
dc.citation.volume117
dc.citation.spage42
dc.citation.epage53
dc.citation.other117: 42-53
dc.citation.rankM22
dc.description.otherThis is a peer-reviewed version of the article: [https://doi.org/10.1016/j.saa.2013.07.099]
dc.description.other[http://cer.ihtm.bg.ac.rs/handle/123456789/1496]
dc.identifier.pmid23981413
dc.identifier.doi10.1016/j.saa.2013.07.099
dc.identifier.rcubConv_3079
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/14349/vitnik2014.pdf
dc.identifier.scopus2-s2.0-84884511785
dc.identifier.wos000328179900006
dc.type.versionacceptedVersion


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