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dc.creatorBaranac-Stojanović, Marija
dc.creatorStojanović, Milovan
dc.date.accessioned2019-01-30T17:35:38Z
dc.date.available2019-01-30T17:35:38Z
dc.date.issued2013
dc.identifier.issn2046-2069
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1248
dc.description.abstractAromaticity is an important concept in chemistry, useful to rationalize structure, physical properties and chemical behaviour of molecules. Aromaticity of an inorganic relative of benzene, borazine, has been the topic of a number of studies which resulted in its description as weakly aromatic or nonaromatic. However, influence of substituents on its aromatic character is poorly understood. This study shows that an appropriate choice of aromaticity indices can establish a connection between substituent effects and aromaticity of the ring. The changes in cyclic pi electron delocalization (aromaticity) were traced by means of the most refined NICS(0)(pi zz) index, the electron delocalization-based index PDI and extra cyclic resonance energy ECRE, computed by using the Natural Bond Orbital (NBO) method. Although various indices often do not correlate well with each other, owing to the multidimensional nature of aromaticity, these three indices agreed quite well. However, the HOMA index failed to give reliable information in this case.en
dc.publisherRoyal Soc Chemistry, Cambridge
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS//
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/
dc.sourceRSC Advances
dc.titleSubstituent effects on cyclic electron delocalization in symmetric B- and N- trisubstituted borazine derivativesen
dc.typearticle
dc.rights.licenseBY-NC
dcterms.abstractБаранац-Стојановиц, Марија; Стојановић, Милован;
dc.citation.volume3
dc.citation.issue46
dc.citation.spage24108
dc.citation.epage24117
dc.citation.other3(46): 24108-24117
dc.citation.rankM21
dc.identifier.doi10.1039/c3ra44189j
dc.identifier.rcubConv_3065
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/7757/1246.pdf
dc.identifier.scopus2-s2.0-84887336526
dc.identifier.wos000326745100037
dc.type.versionpublishedVersion


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