Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33140882" target="_blank" >RIV/61989592:15310/12:33140882 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0020169312001624" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0020169312001624</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ica.2012.02.039" target="_blank" >10.1016/j.ica.2012.02.039</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches

Popis výsledku v původním jazyce

A series of iron(II)-containing octahedral complexes of the general composition [Fe(L)(NCS)(2)] (1-9) involving tetradentate N4 Schiff-base type ligands (L), where L represents N,N'-bis-(1H-imidazol-2-ylmethylene)-propane-1,3-diamine a, N,N'-bis[(1H-imidazol-4-yl)methylene]-propane-1,3-diamine b, N-[(1-H-imidazol-2-yl)methylene]-N'-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine c, N-[(1-H-imidazol-4-yl)methylene]-N'-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine d, and N,N'-bis(1-pyridin-2-ylethylidene)-propane-1,3-diamine e, has been investigated by quantum-chemical calculations based on the Hartree-Fock (HF) and density functional (DFT) theories. Based on the optimized geometries of the complexes 1-9 as well as their geometries following from single crystal X-ray determinations, the Mossbauer parameters {isomer shift (delta) and quadrupole splitting Delta E-Q} have been calculated and evaluated. The theoretically obtained results have been compared with those experimentally determi

Název v anglickém jazyce

Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches

Popis výsledku anglicky

A series of iron(II)-containing octahedral complexes of the general composition [Fe(L)(NCS)(2)] (1-9) involving tetradentate N4 Schiff-base type ligands (L), where L represents N,N'-bis-(1H-imidazol-2-ylmethylene)-propane-1,3-diamine a, N,N'-bis[(1H-imidazol-4-yl)methylene]-propane-1,3-diamine b, N-[(1-H-imidazol-2-yl)methylene]-N'-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine c, N-[(1-H-imidazol-4-yl)methylene]-N'-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine d, and N,N'-bis(1-pyridin-2-ylethylidene)-propane-1,3-diamine e, has been investigated by quantum-chemical calculations based on the Hartree-Fock (HF) and density functional (DFT) theories. Based on the optimized geometries of the complexes 1-9 as well as their geometries following from single crystal X-ray determinations, the Mossbauer parameters {isomer shift (delta) and quadrupole splitting Delta E-Q} have been calculated and evaluated. The theoretically obtained results have been compared with those experimentally determi

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Inorganica Chimica Acta

ISSN

0020-1693

e-ISSN

—

Svazek periodika

387

Číslo periodika v rámci svazku

MAY

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

412-419

Kód UT WoS článku

000303325800057

EID výsledku v databázi Scopus

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