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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Inorganics

ISSN

2304-6740

e-ISSN

2304-6740

Svazek periodika

13

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

13

Strana od-do

"57-1"-"57-13"

Kód UT WoS článku

001430222200001

EID výsledku v databázi Scopus

2-s2.0-85218679847