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
Само за регистроване кориснике
2013
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Извор:
Physical Chemistry Chemical Physics, 2013, 15, 18, 6631-6639Издавач:
- Royal Soc Chemistry, Cambridge
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- ICREA
- HPC-Europa2 Transnational Access program of the European Union
- FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
- MICINN (Ministry of Science and Innovation, Spain)
- DIUE of the Generalitat de Catalunya [2009SGR528]
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
Напомена:
- Peer-reviewed manuscript:http://cer.ihtm.bg.ac.rs/handle/123456789/2636
DOI: 10.1039/c2cp43735j
ISSN: 1463-9076
PubMed: 23235435
WoS: 000317866300006
Scopus: 2-s2.0-84876740763
Институција/група
IHTMTY - JOUR AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Güell, Mireia AU - Swart, Marcel PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1359 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 . .