Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"
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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 ligandSource:
Theoretical Chemistry Accounts, 2020Publisher:
- 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
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- 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
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IHTMTY - 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 .