Excited state potential energy surfaces of bistridentate Ru-II complexes - A TD-DFT study
(2012) In Chemical Physics 407. p.76-82- Abstract
- Time-dependent density functional theory (TD-DFT) calculations have been used to investigate low-energy singlet and triplet excited state potential energy surfaces (PES) of two prototype Ru-II-bistridentate complexes: [Ru-II(tpy)(2)](2+) (tpy is 2,2':6',2 ''-terpyridine) and [Ru-II(dqp)(2)](2+) (dqp is 2,6-di(quinolin-8-yl)pyridine). Solvent effects were considered using a self-consistent reaction field scheme. The calculations provide information about the excited state manifold along pathways for activated decay of metal-to-ligand charge-transfer (MLCT) excited states via metal-centered (MC) states for the two complexes. Significant differences in the energy profiles of the investigated PESs are explained through characterization of the... (More)
- Time-dependent density functional theory (TD-DFT) calculations have been used to investigate low-energy singlet and triplet excited state potential energy surfaces (PES) of two prototype Ru-II-bistridentate complexes: [Ru-II(tpy)(2)](2+) (tpy is 2,2':6',2 ''-terpyridine) and [Ru-II(dqp)(2)](2+) (dqp is 2,6-di(quinolin-8-yl)pyridine). Solvent effects were considered using a self-consistent reaction field scheme. The calculations provide information about the excited state manifold along pathways for activated decay of metal-to-ligand charge-transfer (MLCT) excited states via metal-centered (MC) states for the two complexes. Significant differences in the energy profiles of the investigated PESs are explained through characterization of the electronic properties of the involved states calculated by the TD-DFT calculations. Finally, implications of the computational results for the design of octahedral metal complexes utilizing ligand field splitting (LFS) strategies for efficient light-harvesting in photochemical applications such as artificial photosynthesis are discussed. (C) 2012 Elsevier B. V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3276230
- author
- Österman, Tomas LU and Persson, Petter LU
- organization
- publishing date
- 2012
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Ru-II complexes, Time-dependent density functional theory, Potential, energy surfaces, Excited state lifetimes
- in
- Chemical Physics
- volume
- 407
- pages
- 76 - 82
- publisher
- Elsevier
- external identifiers
-
- wos:000310570700010
- scopus:84868203538
- ISSN
- 0301-0104
- DOI
- 10.1016/j.chemphys.2012.09.001
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)
- id
- 8827e4a3-5e2a-4040-9795-08c61ca0ab5f (old id 3276230)
- date added to LUP
- 2016-04-01 13:23:04
- date last changed
- 2023-01-03 22:35:38
@article{8827e4a3-5e2a-4040-9795-08c61ca0ab5f, abstract = {{Time-dependent density functional theory (TD-DFT) calculations have been used to investigate low-energy singlet and triplet excited state potential energy surfaces (PES) of two prototype Ru-II-bistridentate complexes: [Ru-II(tpy)(2)](2+) (tpy is 2,2':6',2 ''-terpyridine) and [Ru-II(dqp)(2)](2+) (dqp is 2,6-di(quinolin-8-yl)pyridine). Solvent effects were considered using a self-consistent reaction field scheme. The calculations provide information about the excited state manifold along pathways for activated decay of metal-to-ligand charge-transfer (MLCT) excited states via metal-centered (MC) states for the two complexes. Significant differences in the energy profiles of the investigated PESs are explained through characterization of the electronic properties of the involved states calculated by the TD-DFT calculations. Finally, implications of the computational results for the design of octahedral metal complexes utilizing ligand field splitting (LFS) strategies for efficient light-harvesting in photochemical applications such as artificial photosynthesis are discussed. (C) 2012 Elsevier B. V. All rights reserved.}}, author = {{Österman, Tomas and Persson, Petter}}, issn = {{0301-0104}}, keywords = {{Ru-II complexes; Time-dependent density functional theory; Potential; energy surfaces; Excited state lifetimes}}, language = {{eng}}, pages = {{76--82}}, publisher = {{Elsevier}}, series = {{Chemical Physics}}, title = {{Excited state potential energy surfaces of bistridentate Ru-II complexes - A TD-DFT study}}, url = {{http://dx.doi.org/10.1016/j.chemphys.2012.09.001}}, doi = {{10.1016/j.chemphys.2012.09.001}}, volume = {{407}}, year = {{2012}}, }