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Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands
dc.creator | Đorđević, Ivana | |
dc.creator | Grubišić, Sonja | |
dc.creator | Milčić, Miloš | |
dc.creator | Niketić, Svetozar R. | |
dc.date.accessioned | 2019-01-30T17:46:10Z | |
dc.date.available | 2019-01-30T17:46:10Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 0352-5139 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1749 | |
dc.description.abstract | An 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.publisher | Serbian Chemical Soc, Belgrade | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Journal of the Serbian Chemical Society | |
dc.subject | partial atomic charges | en |
dc.subject | chromium(III) complexes | en |
dc.subject | trans-influence | en |
dc.subject | consistent force field | en |
dc.subject | skeletal vibrations | en |
dc.title | Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands | en |
dc.type | article | |
dc.rights.license | BY-NC-ND | |
dcterms.abstract | Ђорђевић, Ивана; Никетиц, Светозар; Милциц, Милос; Грубишић, Соња; | |
dc.citation.volume | 80 | |
dc.citation.issue | 3 | |
dc.citation.spage | 329 | |
dc.citation.epage | 342 | |
dc.citation.other | 80(3): 329-342 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.2298/JSC030914105D | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs//bitstream/id/8192/1747.pdf | |
dc.identifier.scopus | 2-s2.0-84930621093 | |
dc.identifier.wos | 000353423600004 | |
dc.type.version | publishedVersion |