Computational study of the spin-state energies and UV-Vis spectra of bis (1,4,7-triazacyclononane) complexes of some first-row transition metal cations

​
​ ​ ​ ​
Zlatar, Matija
​ ​ ​ ​
Gruden-Pavlović, Maja
​ ​ scopusId Güell Serra, Mireia​ ​
Güell Serra, Mireia
orcId Swart, Marcel​ researcherId Swart, Marcel​ scopusId Swart, Marcel​ ​
Swart, Marcel
Text Complet
Computational-study-of-the-spin.pdf embargoed access ​
Sol·licita còpia
Sol·licita còpia a l'autor de l'article
En omplir aquest formulari esteu demanant una còpia de l'article dipositat al repositori institucional (DUGiDocs) al seu autor o a l'autor principal de l'article. Serà el mateix autor qui decideixi lliurar una còpia del document a qui ho sol•liciti si ho creu convenient. En tot cas, la Biblioteca de la UdG no intervé en aquest procés ja que no està autoritzada a facilitar articles quan aquests són d'accés restringit.
​
Compartir
​
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(ii) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(iii) and Co(ii) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT ​
​Tots els drets reservats
Mostra el registre complet de l'element