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dc.creatorĐorđević, Ivana
dc.creatorGrubišić, Sonja
dc.creatorMilčić, Miloš
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2019-01-30T17:46:10Z
dc.date.available2019-01-30T17:46:10Z
dc.date.issued2015
dc.identifier.issn0352-5139
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1749
dc.description.abstractAn approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD.en
dc.publisherSerbian Chemical Soc, Belgrade
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsopenAccess
dc.sourceJournal of the Serbian Chemical Society
dc.subjectpartial atomic chargesen
dc.subjectchromium(III) complexesen
dc.subjecttrans-influenceen
dc.subjectconsistent force fielden
dc.subjectskeletal vibrationsen
dc.titleDerivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligandsen
dc.typearticle
dc.rights.licenseBY-NC-ND
dcterms.abstractЂорђевић, Ивана; Никетиц, Светозар; Милциц, Милос; Грубишић, Соња;
dc.citation.volume80
dc.citation.issue3
dc.citation.spage329
dc.citation.epage342
dc.citation.other80(3): 329-342
dc.citation.rankM23
dc.identifier.doi10.2298/JSC030914105D
dc.identifier.rcubConv_3327
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs//bitstream/id/8192/1747.pdf
dc.identifier.scopus2-s2.0-84930621093
dc.identifier.wos000353423600004
dc.type.versionpublishedVersion


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