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

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

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0020169312001624
Description	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 determined. The evaluation showed that geometry optimization at the HF level provided, as expected, geometries with generally elongated bonds and deformed bond angles, while the B3LYP optimization led to molecular geometries generally comparable with those observed experimentally. Higher values of the absolute mean errors in the HF calculated bond lengths (0.1264 angstrom contrary to 0.0674 angstrom determined by B3LYP) and bond angles (4.14 degrees contrary to 2.18 degrees of B3LYP) led to higher inaccuracy in calculations of both Mossbauer parameters. The average deviations of isomer shift are equal to 0.286 mm s (1) in the case of HF geometries, and 0.062 mm s (1) in the case of those obtained by the B3LYP approach. Similarly, the average deviations of quadrupole splitting equal 0.430 and 0.300 mm s (1) for the HF, and B3LYP optimized geometries, respectively. 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 determined. The evaluation showed that geometry optimization at the HF level provided, as expected, geometries with generally elongated bonds and deformed bond angles, while the B3LYP optimization led to molecular geometries generally comparable with those observed experimentally. Higher values of the absolute mean errors in the HF calculated bond lengths (0.1264 angstrom contrary to 0.0674 angstrom determined by B3LYP) and bond angles (4.14 degrees contrary to 2.18 degrees of B3LYP) led to higher inaccuracy in calculations of both Mossbauer parameters. The average deviations of isomer shift are equal to 0.286 mm s (1) in the case of HF geometries, and 0.062 mm s (1) in the case of those obtained by the B3LYP approach. Similarly, the average deviations of quadrupole splitting equal 0.430 and 0.300 mm s (1) for the HF, and B3LYP optimized geometries, respectively. (en)
Title	Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches (en)
skos:prefLabel	Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches (en)
skos:notation	RIV/61989592:15310/12:33140882!RIV13-MSM-15310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(IAA401370901)
http://linked.open...iv/cisloPeriodika	MAY
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Trávníček, Zdeněk Čajan, Michal
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	125816
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/12:33140882
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Quadrupole splitting; Isomer shift; DFT calculations; Mossbauer parameters; Fe(II) complexes (en)
http://linked.open.../riv/klicoveSlovo	Fe(II) complexes Isomer shift Mossbauer parameters Quadrupole splitting DFT calculations
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[9A9CD79536DE]
http://linked.open...i/riv/nazevZdroje	Inorganica Chimica Acta
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure, stability and spectral properties of transition metals complexes with cytokinines and inhibitors of cyclin-dependent kinases: A Molecular modelling Regional Centre of Advanced Technologies and Materials Research team development of the Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	387
http://linked.open...iv/tvurceVysledku	Trávníček, Zdeněk Čajan, Michal
http://linked.open...ain/vavai/riv/wos	000303325800057
issn	0020-1693
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.ica.2012.02.039
http://localhost/t...ganizacniJednotka	15310

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