The Role of Methyl Substitution in Spin Crossover of Fe(III) Complexes with Pentadentate Schiff Base Ligands

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F25%3A73633964" target="_blank" >RIV/61989592:15310/25:73633964 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/2304-6740/13/2/57" target="_blank" >https://www.mdpi.com/2304-6740/13/2/57</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/inorganics13020057" target="_blank" >10.3390/inorganics13020057</a>

Result language

angličtina

Original language name

The Role of Methyl Substitution in Spin Crossover of Fe(III) Complexes with Pentadentate Schiff Base Ligands

Original language description

A series of mononuclear complexes, [Fe(L5)(bylim)](BPh4), where L5 represents a pentadentate Schiff base ligand, bylim is 1-benzyl-1-imidazole, and BPh4- is the tetraphenylborate anion, was synthesized. The determined crystal structures indicate the absence of significant cooperative interactions, which influence the properties of the eventual spin transition. Changes in magnetic behavior induced by substitution of the pentadentate ligand were investigated through magnetic susceptibility measurements. It was found that only complexes containing a non-substituted secondary amino group exhibit some form of spin crossover, whereas the majority of those with a methyl substituent remain in the high-spin state across the entire measured temperature range (2-300 K). The changes induced by the substitution of the secondary amine group were further explored through theoretical calculations at DFT and CASSCF/NEVPT2 levels of theory. The topology and energetics of electron density and atomic charges were investigated through QT-AIM calculations.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10402 - Inorganic and nuclear chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Inorganics

ISSN

2304-6740

e-ISSN

2304-6740

Volume of the periodical

13

Issue of the periodical within the volume

2

Country of publishing house

CH - SWITZERLAND

Number of pages

13

Pages from-to

"57-1"-"57-13"

UT code for WoS article

001430222200001

EID of the result in the Scopus database

2-s2.0-85218679847