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

Gruden, Maja; Zlatar, Matija

2020

214_2020_2639_MOESM1_ESM.pdf (153.2Kb)

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Gruden, Maja

Zlatar, Matija

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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

Projects:

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

TY  - BOOK
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−?"
ER  -

@book{
author = "Gruden, Maja and Zlatar, Matija",
year = "2020",
url = "https://cer.ihtm.bg.ac.rs/handle/123456789/4471",
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−?""
}

Gruden, M.,& Zlatar, M. (2020). Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?".
Theoretical Chemistry Accounts
Springer Nature..

Gruden M, Zlatar M. Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?". Theoretical Chemistry Accounts. 2020;

Gruden Maja, Zlatar Matija, "Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"" Theoretical Chemistry Accounts (2020)