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Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine

dc.creatorBaranac-Stojanović, Marija
dc.creatorKoch, Andreas
dc.creatorKleinpeter, Erich
dc.date.accessioned2018-11-22T00:22:22Z
dc.date.available2018-11-22T00:22:22Z
dc.date.issued2012
dc.identifier.issn1439-4235
dc.identifier.urihttps://cherry.chem.bg.ac.rs/handle/123456789/1557
dc.description.abstractOn the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.en
dc.publisherWiley-V C H Verlag Gmbh, Weinheim
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS//
dc.relationDeutscher Akademischer Austauschdienst (DAAD) [504 252 70]
dc.rightsrestrictedAccess
dc.sourceChemphyschem
dc.subjectanisotropic effectsen
dc.subjectaromaticityen
dc.subjectB,N heterocyclesen
dc.subjectdensity functional calculationsen
dc.subjectNMR spectroscopyen
dc.titleDensity Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidineen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractКлеинпетер, Ерицх; Коцх, Aндреас; Баранац-Стојановић, Марија;
dc.citation.volume13
dc.citation.issue17
dc.citation.spage3803
dc.citation.epage3811
dc.identifier.wos000312038200010
dc.identifier.doi10.1002/cphc.201200732
dc.citation.other13(17): 3803-3811
dc.citation.rankM21
dc.identifier.pmid23109022
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84870537418


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