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Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"

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2020
214_2020_2639_MOESM1_ESM.pdf (153.2Kb)
Authors
Gruden, Maja
Zlatar, Matija
Dataset (Published version)
Metadata
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Abstract
Additional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns at SR-ZORA-BP86-D4/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns, at SR-ZORA-BHandHLYP/TZP level of theory.
Keywords:
Chemical bonding / Energy decomposition analysis / DFT / Oxidation states / Iron complexes / Electronic structure / Nitrosyl ligand / Non-innocent ligand
Source:
Theoretical Chemistry Accounts, 2020
Publisher:
  • Springer Nature
Funding / projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
Note:
  • This is the supplementary material for: Gruden, M.,& Zlatar, M. (2020). What is the nature of bonding in Fe(CO)3(NO)− and Fe(CO)4 2−?. Theoretical Chemistry Accounts, Springer Nature., 139(7), 126. https://doi.org/10.1007/s00214-020-02639-3
  • The published version of the article: http://cer.ihtm.bg.ac.rs/handle/123456789/3595
  • The peer-reviewed version of the article: http://cer.ihtm.bg.ac.rs/handle/123456789/3596
Related info:
  • Referenced by
    https://doi.org/10.1007/s00214-020-02639-3
  • Referenced by
    http://cer.ihtm.bg.ac.rs/handle/123456789/3595
  • Referenced by
    http://cer.ihtm.bg.ac.rs/handle/123456789/3596
[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_cer_4471
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/4471
Collections
  • Istraživački podaci / Research data
Institution/Community
IHTM
TY  - DATA
AU  - Gruden, Maja
AU  - Zlatar, Matija
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4471
AB  - Additional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns at SR-ZORA-BP86-D4/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns, at SR-ZORA-BHandHLYP/TZP level of theory.
PB  - Springer Nature
T2  - Theoretical Chemistry Accounts
T1  - Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4471
ER  - 
@misc{
author = "Gruden, Maja and Zlatar, Matija",
year = "2020",
abstract = "Additional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns at SR-ZORA-BP86-D4/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns, at SR-ZORA-BHandHLYP/TZP level of theory.",
publisher = "Springer Nature",
journal = "Theoretical Chemistry Accounts",
title = "Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4471"
}
Gruden, M.,& Zlatar, M.. (2020). Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?". in Theoretical Chemistry Accounts
Springer Nature..
https://hdl.handle.net/21.15107/rcub_cer_4471
Gruden M, Zlatar M. Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?". in Theoretical Chemistry Accounts. 2020;.
https://hdl.handle.net/21.15107/rcub_cer_4471 .
Gruden, Maja, Zlatar, Matija, "Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"" in Theoretical Chemistry Accounts (2020),
https://hdl.handle.net/21.15107/rcub_cer_4471 .

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