CER - Central Repository
Institute of Chemistry, Technology and Metallurgy
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrillic)
    • Serbian (Latin)
  • Login
View Item 
  •   CER
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
  •   CER
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

Authorized Users Only
2015
Authors
Daul, Claude
Zlatar, Matija
Gruden-Pavlović, Maja
Swart, Marcel
Book part (Published version)
,
John Wiley & Sons, Ltd
Metadata
Show full item record
Abstract
Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wile...y & Sons, Ltd. All rights reserved.

Keywords:
Density functional approximations / Density functional theory / Ligand field theory / Spin states / Transition metal compounds
Source:
Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity, 2015, 7-34
Publisher:
  • John Wiley & Sons, Ltd
Funding / projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • Swiss National Science Foundation
  • Spanish Ministry of Economy (CTQ2011-25086/BQU)
  • DIUE of the Generalitat de Catalunya (2014SGR1202)
  • FEDER fund (UNGI08-4E-003)
  • COST Action CM1305 ECOSTBio (Explicit Control Over Spin-states in Technology and Biochemistry)

DOI: 10.1002/9781118898277.ch2

ISBN: 9781118898277 (Online); 9781118898314 (Print)

Scopus: 2-s2.0-84958683184
[ Google Scholar ]
12
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2672
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - CHAP
AU  - Daul, Claude
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2672
AB  - Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.
PB  - John Wiley & Sons, Ltd
T2  - Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
T1  - Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
SP  - 7
EP  - 34
DO  - 10.1002/9781118898277.ch2
ER  - 
@inbook{
author = "Daul, Claude and Zlatar, Matija and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2015",
abstract = "Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.",
publisher = "John Wiley & Sons, Ltd",
journal = "Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity",
booktitle = "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States",
pages = "7-34",
doi = "10.1002/9781118898277.ch2"
}
Daul, C., Zlatar, M., Gruden-Pavlović, M.,& Swart, M.. (2015). Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
John Wiley & Sons, Ltd., 7-34.
https://doi.org/10.1002/9781118898277.ch2
Daul C, Zlatar M, Gruden-Pavlović M, Swart M. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity. 2015;:7-34.
doi:10.1002/9781118898277.ch2 .
Daul, Claude, Zlatar, Matija, Gruden-Pavlović, Maja, Swart, Marcel, "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States" in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (2015):7-34,
https://doi.org/10.1002/9781118898277.ch2 . .

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

re3dataOpenAIRERCUB
 

 

All of DSpaceInstitutions/communitiesAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

re3dataOpenAIRERCUB