Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F14%3A39898151" target="_blank" >RIV/00216275:25310/14:39898151 - isvavai.cz</a>
Alternative codes found
RIV/62690094:18470/14:50002395
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2014.06.004" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2014.06.004</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2014.06.004" target="_blank" >10.1016/j.cplett.2014.06.004</a>

Result language
angličtina
Original language name
Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study
Original language description
The relation between structure and absorption of three symmetrical 2:1 octahedral Co(III) azo complexes was studied. Quantum chemical calculations based on density functional theory (DFT) relate well with E-azo con?guration of ligands with coordinated nitrogen atoms coming solely from phenolic residues. DFT calculations estimate the mer stereoisomer as remarkably preferred with respect to any fac arrangement. Time dependent DFT calculations using B3LYP and CAM-B3LYP functionals were successfully used tointerpret the absorption spectra in a visible range.
Czech name
—
Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
—

Project
<a href="/en/project/EE2.3.30.0021" target="_blank" >EE2.3.30.0021: Strenthening of Research and Development Teams at the University of Pardubice</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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