About: Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

AttributesValues
rdf:type
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 to interpret the absorption spectra in a visible range.
  • 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 to interpret the absorption spectra in a visible range. (en)
Title
  • Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study
  • Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study (en)
skos:prefLabel
  • Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study
  • Structure and absorption of Co(III) azo complex dyes based on pyrrolinone esters: DFT and TD DFT study (en)
skos:notation
  • RIV/00216275:25310/14:39898151!RIV15-MSM-25310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • N, P(EE2.3.30.0021)
http://linked.open...iv/cisloPeriodika
  • June
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 47894
http://linked.open...ai/riv/idVysledku
  • RIV/00216275:25310/14:39898151
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • DFT study; pyrrolinone esters; CoIII azo complex dyes (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • NL - Nizozemsko
http://linked.open...ontrolniKodProRIV
  • [981DBC46F448]
http://linked.open...i/riv/nazevZdroje
  • Chemical Physics Letters
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 608
http://linked.open...iv/tvurceVysledku
  • Hrdina, Radim
  • Luňák, Stanislav
  • Lyčka, Antonín
  • Machalický, Oldřich
  • Aysha, Tarek
http://linked.open...ain/vavai/riv/wos
  • 000340202600038
issn
  • 0009-2614
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.cplett.2014.06.004
http://localhost/t...ganizacniJednotka
  • 25310
Faceted Search & Find service v1.16.118 as of Jun 21 2024


Alternative Linked Data Documents: ODE     Content Formats:   [cxml] [csv]     RDF   [text] [turtle] [ld+json] [rdf+json] [rdf+xml]     ODATA   [atom+xml] [odata+json]     Microdata   [microdata+json] [html]    About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data] Valid XHTML + RDFa
OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 116 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software