Show simple item record

dc.creatorVitnik, Vesna
dc.creatorVitnik, Željko
dc.date.accessioned2019-01-30T17:47:22Z
dc.date.available2019-01-30T17:47:22Z
dc.date.issued2015
dc.identifier.issn1386-1425
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1804
dc.description.abstractIn this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic acid (BEPA). BEPA has been characterized by FT-IR, FT-Raman, H-1 NMR, C-13 NMR and UV spectroscopy. The FT-IR and FT-Raman spectra of BEPA were recorded in the solid phase. The optimized geometry was calculated by B3LYP and M06-2X methods using 6-311G(d,p) basis set. The FT-IR and FT-Raman spectra of BEPA were calculated at the same level and were interpreted in terms of Potential Energy Distribution (PED) analysis. The scaled theoretical wavenumber 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-Independent Atomic Orbital (GIAO) method. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. Density plots over the highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) energy surface directly identifies the donor and acceptor atoms in the molecule. It also provides information about the charge transfer within the molecule. To obtain chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is plotted over 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.relationErasmus Mundus Action 2 - JoinEU-SEE IV Project
dc.rightsrestrictedAccess
dc.sourceSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.subject4-Bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic aciden
dc.subjectVibrational spectraen
dc.subjectNMRen
dc.subjectUV-Visen
dc.subjectNBOen
dc.titleThe spectroscopic (FT-IR, FT-Raman, C-13, H-1 NMR and UV) and NBO analyses of 4-bromo-1-(ethoxycarbonyl)piperidine-4-carboxylic aciden
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВитник, Весна; Витник, Жељко;
dc.citation.volume138
dc.citation.spage1
dc.citation.epage12
dc.citation.other138: 1-12
dc.citation.rankM22
dc.identifier.pmid25434858
dc.identifier.doi10.1016/j.saa.2014.11.005
dc.identifier.rcubConv_3286
dc.identifier.scopus2-s2.0-84912570672
dc.identifier.wos000348955300001
dc.type.versionpublishedVersion


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record