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.
Source:
Physical Chemistry Chemical Physics, 2013, 15, 18, 6631-6639
TY - JOUR
AU - Zlatar, Matija
AU - Gruden-Pavlović, Maja
AU - Güell, Mireia
AU - Swart, Marcel
PY - 2013
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2636
AB - 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.
PB - Royal Soc Chemistry, Cambridge
T2 - Physical Chemistry Chemical Physics
T1 - 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
VL - 15
IS - 18
SP - 6631
EP - 6639
DO - 10.1039/c2cp43735j
ER -
@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Güell, Mireia and Swart, Marcel",
year = "2013",
abstract = "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.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "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",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}
Zlatar, M., Gruden-Pavlović, M., Güell, M.,& Swart, M.. (2013). 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. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j
Zlatar M, Gruden-Pavlović M, Güell M, Swart M. 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. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .
Zlatar, Matija, Gruden-Pavlović, Maja, Güell, Mireia, Swart, Marcel, "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" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .
