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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Calculations of Fe-57 Mossbauer parameters of mononuclear iron(II) N-4 Schiff-base complexes by HF and DFT quantum-chemical approaches
Original language 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 determi
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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