Show simple item record

dc.creatorĐorđević, Ivana
dc.creatorNiketić, Svetozar R.
dc.date.accessioned2019-01-30T17:31:36Z
dc.date.available2019-01-30T17:31:36Z
dc.date.issued2012
dc.identifier.issn2210-271X
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1062
dc.description.abstractUsing the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceComputational and Theoretical Chemistry
dc.subjectPartial atomic chargesen
dc.subjectChromium(III)en
dc.subjectQuantum mechanical calculationsen
dc.subjectRestrained atomic chargesen
dc.subjectRESPen
dc.titleAtomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potentialen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЂорђевић, Ивана; Никетиц, С. Р.;
dc.citation.volume1001
dc.citation.spage20
dc.citation.epage25
dc.citation.other1001: 20-25
dc.citation.rankM23
dc.identifier.doi10.1016/j.comptc.2012.10.013
dc.identifier.rcubConv_2891
dc.identifier.scopus2-s2.0-84870291710
dc.identifier.wos000312472900004
dc.type.versionpublishedVersion


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record