Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)

Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)

This work describes a DFT level theoretical quantum study using the B3LYP functional with the Lanl2TZ(f)/6-31G* basis set to calculate parameters including the bond distances and angles, electronic configurations, interaction energies, and vibrational frequencies of FeTClTAA (iron-tetrachloro-tetraa...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular modeling Vol. 23; no. 2; pp. 64 - 7
Main Authors: de Matos Mourão Neto, Isaias, Silva, Adilson Luís Pereira, Tanaka, Auro Atsushi, de Jesus Gomes Varela, Jaldyr
Format: Journal Article
Language:English
Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-02-2017
Springer Nature B.V
Subjects:
Bonding
Carbon monoxide
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density functional theory
Iron
Molecular Medicine
Molecular orbitals
Nitrogen dioxide
Original Paper
Parameter identification
Theoretical and Computational Chemistry
Density functional theory
Back bonding
Carbon monoxide
Iron complexes
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:This work describes a DFT level theoretical quantum study using the B3LYP functional with the Lanl2TZ(f)/6-31G* basis set to calculate parameters including the bond distances and angles, electronic configurations, interaction energies, and vibrational frequencies of FeTClTAA (iron-tetrachloro-tetraaza[14]annulene), FeTOHTAA (iron-tetrahydroxy-tetraaza[14]annulene), FeTOCH 3 TAA (iron- tetramethoxy-tetraaza[14]annulene), FeTNH 2 TAA (iron-tetraamino-tetraaza[14]annulene), and FeTNO 2 TAA (iron-tetranitro-tetraaza[14]annulene) complexes, as well as their different spin multiplicities. The calculations showed that the complexes were most stable in the triplet spin state (S = 1), while, after interaction with carbon monoxide, the singlet state was most stable. The reactivity of the complexes was evaluated using HOMO–LUMO gap calculations. Parameter correlations were performed in order to identify the best complex for back bonding (3 d xz Fe → 2 p x C and 3 d yz Fe → 2 p z C) with carbon monoxide, and the degree of back bonding increased in the order: FeTNO 2 TAA < FeTClTAA < FeTOHTAA < FeTOCH 3 TAA < FeTNH 2 TAA.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-017-3250-y