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)

Authors

Gruden, Maja

Zlatar, Matija

Dataset (Published version)

Metadata

Show full item record

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:

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  - 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 .