Приказ основних података о документу
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Stepanović, Stepan | |
dc.creator | Perić, Marko | |
dc.creator | Güell, Mireia | |
dc.creator | Swart, Marcel | |
dc.date.accessioned | 2019-01-30T17:42:10Z | |
dc.date.available | 2019-01-30T17:42:10Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1558 | |
dc.description.abstract | Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes. | en |
dc.publisher | Royal Soc Chemistry, Cambridge | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | MICINN (Ministry of Science and Innovation, Spain) | |
dc.relation | Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU] | |
dc.relation | FEDER fund (European Fund for Regional Development) [UNGI08-4E-003] | |
dc.relation | DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional) [2009SGR528] | |
dc.relation | ICREA | |
dc.rights | restrictedAccess | |
dc.source | Physical Chemistry Chemical Physics | |
dc.title | A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Степановић, Степан; Груден-Павловић, Маја; Периц, М.; Сwарт, Марцел ; Гуеелл, М.; | |
dc.citation.volume | 16 | |
dc.citation.issue | 28 | |
dc.citation.spage | 14514 | |
dc.citation.epage | 14522 | |
dc.citation.other | 16(28): 14514-14522 | |
dc.citation.rank | M21 | |
dc.identifier.pmid | 24647963 | |
dc.identifier.doi | 10.1039/c3cp55488k | |
dc.identifier.scopus | 2-s2.0-84903550400 | |
dc.identifier.wos | 000338442900019 | |
dc.type.version | publishedVersion |