Spin state of two mononuclear iron(II) complexes of a tridentate bis(imino) pyridine N-donor ligand: Experimental and theoretical investigations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10448843" target="_blank" >RIV/00216208:11310/22:10448843 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=dh-d64d65i" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=dh-d64d65i</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.poly.2022.116136" target="_blank" >10.1016/j.poly.2022.116136</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Spin state of two mononuclear iron(II) complexes of a tridentate bis(imino) pyridine N-donor ligand: Experimental and theoretical investigations

Popis výsledku v původním jazyce

Investigations on the spin states of octahedral Fe(II) complexes have received special attention due to their clear discrimination in the spin states of the d-orbitals. As a means to further understand the factors that influence the spin-crossover (SCO) phenomenon in Fe(II) systems, we herein report two mononuclear Fe(II) complexes, [FeL2] (ClO4)(2).2CH(3)OH [1] and [FeL2](BF4)(2).CH3CN.CH3OH [2], derived from a novel N(3)-donor Schiff base ligand, 2,6-bis[(3-methylbenzylimino)methyl]pyridine [L] with varying counteranion and the diamagnetic [ZnL2](BF4)2 congener for a comparative investigation. The complexes have been synthesized and characterized by electrospray-ionization mass spectrometry (ESI-MS), Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR) spectroscopy, single-crystal X-ray diffraction (XRD) and magnetic susceptibility studies. Structural and magnetic investigations reveal that both [1] and [2] show Fe--N6 distorted octahedral geometry and are locked in the diamagnetic LS state throughout the entire explored temperature range from 1.8 to 400 K. The LS state of [FeL2](2+) is also confirmed by comparing the experimentally found structural parameters, NMR chemical shifts and excitation energies in the visible region with density functional theory (DFT) calculations.

Název v anglickém jazyce

Spin state of two mononuclear iron(II) complexes of a tridentate bis(imino) pyridine N-donor ligand: Experimental and theoretical investigations

Popis výsledku anglicky

Investigations on the spin states of octahedral Fe(II) complexes have received special attention due to their clear discrimination in the spin states of the d-orbitals. As a means to further understand the factors that influence the spin-crossover (SCO) phenomenon in Fe(II) systems, we herein report two mononuclear Fe(II) complexes, [FeL2] (ClO4)(2).2CH(3)OH [1] and [FeL2](BF4)(2).CH3CN.CH3OH [2], derived from a novel N(3)-donor Schiff base ligand, 2,6-bis[(3-methylbenzylimino)methyl]pyridine [L] with varying counteranion and the diamagnetic [ZnL2](BF4)2 congener for a comparative investigation. The complexes have been synthesized and characterized by electrospray-ionization mass spectrometry (ESI-MS), Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR) spectroscopy, single-crystal X-ray diffraction (XRD) and magnetic susceptibility studies. Structural and magnetic investigations reveal that both [1] and [2] show Fe--N6 distorted octahedral geometry and are locked in the diamagnetic LS state throughout the entire explored temperature range from 1.8 to 400 K. The LS state of [FeL2](2+) is also confirmed by comparing the experimentally found structural parameters, NMR chemical shifts and excitation energies in the visible region with density functional theory (DFT) 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

2022

Kód důvěrnosti údajů

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

Název periodika

Polyhedron

ISSN

0277-5387

e-ISSN

1873-3719

Svazek periodika

227

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

116136

Kód UT WoS článku

000858496800001

EID výsledku v databázi Scopus

2-s2.0-85138023367