What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?
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2020
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Springer Nature
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To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).
Keywords:
Chemical bonding / Energy decomposition analysis / DFT / Oxidation states / Iron complexes / Electronic structure / Nitrosyl ligand / Non-innocent ligandSource:
Theoretical Chemistry Accounts, 2020, 139, 7, 126-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:
- The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3596
- Supplementary material: https://cer.ihtm.bg.ac.rs/handle/123456789/4471
Related info:
- Version of
https://cer.ihtm.bg.ac.rs/handle/123456789/3596 - Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/4471
DOI: 10.1007/s00214-020-02639-3
ISSN: 1432-881X; 1432-2234
WoS: 000544964500001
Scopus: 2-s2.0-85087300051
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IHTMTY - JOUR AU - Gruden, Maja AU - Zlatar, Matija PY - 2020 UR - https://rdcu.be/b5oD6 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3595 AB - To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II). PB - Springer Nature T2 - Theoretical Chemistry Accounts T1 - What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−? VL - 139 IS - 7 SP - 126 DO - 10.1007/s00214-020-02639-3 ER -
@article{ author = "Gruden, Maja and Zlatar, Matija", year = "2020", abstract = "To shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).", publisher = "Springer Nature", journal = "Theoretical Chemistry Accounts", title = "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?", volume = "139", number = "7", pages = "126", doi = "10.1007/s00214-020-02639-3" }
Gruden, M.,& Zlatar, M.. (2020). What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?. in Theoretical Chemistry Accounts Springer Nature., 139(7), 126. https://doi.org/10.1007/s00214-020-02639-3
Gruden M, Zlatar M. What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?. in Theoretical Chemistry Accounts. 2020;139(7):126. doi:10.1007/s00214-020-02639-3 .
Gruden, Maja, Zlatar, Matija, "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?" in Theoretical Chemistry Accounts, 139, no. 7 (2020):126, https://doi.org/10.1007/s00214-020-02639-3 . .