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dc.creatorKuzmanović, Bojana
dc.creatorOstojić, Stanko
dc.creatorRadisavljević, Ivana
dc.creatorMinić, Dragica M.
dc.creatorIvanović, Nenad
dc.date.accessioned2019-06-25T07:50:36Z
dc.date.available2019-06-25T07:50:36Z
dc.date.issued2019
dc.identifier.issn0379-6779 (print)
dc.identifier.urihttps://linkinghub.elsevier.com/retrieve/pii/S0379677919300736
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/8136
dc.description.abstractIn spite of extensive investigation and applications, influence of oxygen (O), and humidity on polyaniline (PANI) behaviour is not well understood. For this reason we have performed semi-empirical quantum mechanics, and ab-initio calculations of the pernigraniline base (PNB) PANI oligomers, of various lengths, before and after approach of H 2 O, O 2 , and hydroxyl (OH − ) group, and attachment of OH − and O to various molecular positions. Structure, charge and electrostatic potential distribution, relevant energies and enthalpies, infrared and electronic spectra of the PNB tetramer equilibrium conformation, and their changes induced by specific OH − , and O attachments are determined. These results provide identification of the most probable positions for O 2 and H 2 O approach to PNB_PANI, enthalpies of OH − and O attachments to them, changes of molecular properties induced by the attachments, and infrared and electronic modes that are most suitable for the attachments detection. The results are compared to the existing experimental data, and the results of similar calculations, and implications for the PNB_PANI applications are notified. © 2019 Elsevier B.V.en
dc.language.isoen
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45003/RS//
dc.rightsrestrictedAccess
dc.sourceSynthetic Metals
dc.subjectPNB_PANIen
dc.subjectOxygenen
dc.subjectOH-en
dc.subjectIR and UV/VIS spectraen
dc.subjectCalculationsen
dc.titleCalculations of oxygen and humidity influence on properties of pernigraniline base polyaniline oligomersen
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractКузмановић, Бојана; Радисављевић, Ивана; Остојић, Станко; Минић, Драгица М.; Ивановић, Ненад;
dc.citation.volume251
dc.citation.spage85
dc.citation.epage94
dc.identifier.wos000466821200010
dc.identifier.doi10.1016/j.synthmet.2019.03.014
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-85063731090


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