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

Gruden, Maja; Zlatar, Matija

doi:10.1007/s00214-020-02639-3

Samo za registrovane korisnike

2020

Autori

Gruden, Maja

Zlatar, Matija

Članak u časopisu (Objavljena verzija)

Springer Nature

Metapodaci

Prikaz svih podataka o dokumentu

Apstrakt

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).

Ključne reči:

Chemical bonding / Energy decomposition analysis / DFT / Oxidation states / Iron complexes / Electronic structure / Nitrosyl ligand / Non-innocent ligand

Izvor:
Theoretical Chemistry Accounts, 2020, 139, 7, 126-

Izdavač:

Springer Nature

Finansiranje / projekti:

Napomena:

The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3596
Supplementary material: https://cer.ihtm.bg.ac.rs/handle/123456789/4471

Povezane informacije:

Druga verzija
https://cer.ihtm.bg.ac.rs/handle/123456789/3596
Povezani sadržaj
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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	3
	1

TY  - 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 . .