Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156218" target="_blank" >RIV/61989592:15310/15:33156218 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/10.1021/acs.inorgchem.5b01271" target="_blank" >http://pubs.acs.org/doi/10.1021/acs.inorgchem.5b01271</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b01271" target="_blank" >10.1021/acs.inorgchem.5b01271</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes

Popis výsledku v původním jazyce

The synthesis, and structural and magnetic properties, of the new iron(III) Schiff base complexes with the {O',N,O ''}-chelating ligand H2L (2-hydroxyphenylsalicylaldimine) are reported: K[FeL2].H2O (1), (Pr3NH)[FeL2](2)CH3OH (2), [FeL(bpyO(2)) (CH3OH)][FeL2]CH3OH (3), [Fe2L3(CH3OH)](2)CH3OH.H2O (4), and [{Fe2L2}(mu-OH)(2){Fe2L2}(bpyO(2))}2}[BPh4](2).2H(2)O (5), where Pr3N1-1 represents the tripropylammonium cation and bpyO(2) stands for 2,2'-bipyridineN-dioxide. A thorough density functional theory (DFT) study of magnetic interactions (the isotropic exchange) at the B3LYP/def-TZVP level of theory was employed, and calculations have revealed superexchange pathways through intramolecular/intermolecular noncovalent contacts and/or covalent bonds, which helped us to postulate trustworthy spin Hamiltonians for magnetic analysis of experimental data. The good agreement between theoretically calculated and experimentally derived isotropic exchange parameters suggests that this procedure is a

Název v anglickém jazyce

Experimental and Theoretical Investigations of Magnetic Exchange Pathways in Structurally Diverse Iron(III) Schiff-Base Complexes

Popis výsledku anglicky

The synthesis, and structural and magnetic properties, of the new iron(III) Schiff base complexes with the {O',N,O ''}-chelating ligand H2L (2-hydroxyphenylsalicylaldimine) are reported: K[FeL2].H2O (1), (Pr3NH)[FeL2](2)CH3OH (2), [FeL(bpyO(2)) (CH3OH)][FeL2]CH3OH (3), [Fe2L3(CH3OH)](2)CH3OH.H2O (4), and [{Fe2L2}(mu-OH)(2){Fe2L2}(bpyO(2))}2}[BPh4](2).2H(2)O (5), where Pr3N1-1 represents the tripropylammonium cation and bpyO(2) stands for 2,2'-bipyridineN-dioxide. A thorough density functional theory (DFT) study of magnetic interactions (the isotropic exchange) at the B3LYP/def-TZVP level of theory was employed, and calculations have revealed superexchange pathways through intramolecular/intermolecular noncovalent contacts and/or covalent bonds, which helped us to postulate trustworthy spin Hamiltonians for magnetic analysis of experimental data. The good agreement between theoretically calculated and experimentally derived isotropic exchange parameters suggests that this procedure is a

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LO1305" target="_blank" >LO1305: Rozvoj centra pokročilých technologií a materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

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Svazek periodika

54

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

8625-8638

Kód UT WoS článku

000361085800054

EID výsledku v databázi Scopus

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