Title
Density functional approximations for spin state energetics in transition-metal complexes
Creator
Stepanović, Stepan M., 1985-
Copyright date
2018
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Select license
Autorstvo 3.0 Srbija (CC BY 3.0)
License description
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Language
English
Cobiss-ID
Theses Type
Doktorska disertacija
description
Datum odbrane: 25.05.2018.
Other responsibilities
mentor
Gruden-Pavlović, Maja, 1970-
mentor
Swart, Marcel.
član komisije
Zlatović, Mario, 1963-
član komisije
Zlatar, Matija.
član komisije
Browne, Wesley.
Academic Expertise
Prirodno-matematičke nauke
Academic Title
-
University
Univerzitet u Beogradu
Faculty
Hemijski fakultet
Alternative title
Aproksimacije funkcionala gustine u proučavanju energija spinskih stanja kompleksa prelaznih metala.
Publisher
[S. M. Stepanović]
Format
118 listova
description
Chemistry -Inorganic chemistry / Hemija - Neorganska hemija
Abstract (en)
Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally, is challenging task both from an experimental and theoretical point-of-view...
Abstract (sr)
Mnoge fascinantne osobenosti koordinacione hemije potiču od činjenice da male promene u okruženju centralnog metala mogu izazvati velike promene u svojstvima jedinjenja. Štaviše, većina jona prelaznih metala (TM) sa delimično popunjenim d-orbitalama može manifestovati različit spinski multiplicitet u osnovnom stanju, tj. različita spinska stanja. Identitet osnovnog spinskog stanja i analiza i opis bliskih spinskih stanja različitog multipliciteta su od ključnog značaja za razumevanje mikroskopskog porekla reaktivnosti, elektrohemijskih osobina, fotohemijskog ponašanja biomolekula, industrijske katalize i spin-crossover (SCO) jedinjenja. Međutim, razjašnjavanje uloge i efekta različitih spinskih stanja na osobine sistema, pa čak i samo određivanje osnovnog spinskog stanja je komplikovan zadatak sa eksperimentalne kao i teorijske tačke gledišta...
Authors Key words
Multideterminental Density Functional Theory, Spin states, Biomimetic model szstems, Jahn-Teller effect, Reaction mechanisams
Authors Key words
Multideterminantna Teorija funkcionala gustine, Spinska stanja, Biomimetički model sistemi, Jahn-Teller-ov efekat, Reakcioni mehanizmi
Type
Tekst
Abstract (en)
Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally, is challenging task both from an experimental and theoretical point-of-view...
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