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Density functional approximations for spin state energetics in transition-metal complexes

Aproksimacije funkcionala gustine u proučavanju energija spinskih stanja kompleksa prelaznih metala.

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Author
Stepanović, Stepan M.
Mentor
Gruden-Pavlović, Maja
Committee members
Swart, Marcel
Zlatović, Mario
Zlatar, Matija
Browne, Wesley
Metadata
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Abstract
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...
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...
Faculty:
Универзитет у Београду, Хемијски факултет
Date:
25-05-2018
Keywords:
Multideterminental Density Functional Theory / Multideterminantna Teorija funkcionala gustine / Spinska stanja / Biomimetički model sistemi / Jahn-Teller-ov efekat / Reakcioni mehanizmi / Spin states / Biomimetic model szstems / Jahn-Teller effect / Reaction mechanisams
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Handle
https://hdl.handle.net/21.15107/rcub_nardus_9878
URI
https://nardus.mpn.gov.rs/handle/123456789/9878
http://eteze.bg.ac.rs/application/showtheses?thesesId=5998
https://fedorabg.bg.ac.rs/fedora/get/o:18252/bdef:Content/download
http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50436879

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