dc.creator | Đorđević, Ivana | |
dc.creator | Niketić, Svetozar R. | |
dc.date.accessioned | 2019-01-30T17:31:36Z | |
dc.date.available | 2019-01-30T17:31:36Z | |
dc.date.issued | 2012 | |
dc.identifier.issn | 2210-271X | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1062 | |
dc.description.abstract | Using 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.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.rights | restrictedAccess | |
dc.source | Computational and Theoretical Chemistry | |
dc.subject | Partial atomic charges | en |
dc.subject | Chromium(III) | en |
dc.subject | Quantum mechanical calculations | en |
dc.subject | Restrained atomic charges | en |
dc.subject | RESP | en |
dc.title | Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Ђорђевић, Ивана; Никетиц, С. Р.; | |
dc.citation.volume | 1001 | |
dc.citation.spage | 20 | |
dc.citation.epage | 25 | |
dc.citation.other | 1001: 20-25 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.comptc.2012.10.013 | |
dc.identifier.scopus | 2-s2.0-84870291710 | |
dc.identifier.wos | 000312472900004 | |
dc.type.version | publishedVersion | |