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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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2018
2579-teza.pdf (5.582Mb)
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Authors
Stepanović, Stepan
Contributors
Gruden-Pavlović, Maja
Swart, Marcel
Zlatović, Mario
Zlatar, Matija
Browne, Wesley
Doctoral thesis (Published version)
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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...
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
Source:
Универзитет у Београду, 2018
Publisher:
  • Универзитет у Београду, Хемијски факултет
[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_nardus_9878
URI
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
http://nardus.mpn.gov.rs/123456789/9878
https://cer.ihtm.bg.ac.rs/handle/123456789/2581
Collections
  • Doktorati (Nardus) / Doctoral thesis
Institution/Community
IHTM
TY  - THES
AU  - Stepanović, Stepan
PY  - 2018
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=5998
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:18252/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50436879
UR  - http://nardus.mpn.gov.rs/123456789/9878
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2581
AB  - 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...
AB  - 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...
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Density functional approximations for spin state energetics in transition-metal complexes
UR  - https://hdl.handle.net/21.15107/rcub_nardus_9878
ER  - 
@phdthesis{
author = "Stepanović, Stepan",
year = "2018",
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...",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Density functional approximations for spin state energetics in transition-metal complexes",
url = "https://hdl.handle.net/21.15107/rcub_nardus_9878"
}
Stepanović, S.. (2018). Density functional approximations for spin state energetics in transition-metal complexes. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
https://hdl.handle.net/21.15107/rcub_nardus_9878
Stepanović S. Density functional approximations for spin state energetics in transition-metal complexes. in Универзитет у Београду. 2018;.
https://hdl.handle.net/21.15107/rcub_nardus_9878 .
Stepanović, Stepan, "Density functional approximations for spin state energetics in transition-metal complexes" in Универзитет у Београду (2018),
https://hdl.handle.net/21.15107/rcub_nardus_9878 .

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