Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.
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- 作者：Fabien Lachaud ; Christophe Jeandon ; Marc Beley ; Romain Ruppert ; Philippe C. Gros ; Antonio Monari ; Xavier Assfeld
- 刊名：The Journal of Physical Chemistry A
- 出版年：2012
- 出版时间：November 8, 2012
- 年：2012
- 卷：116
- 期：44
- 页码：10736-10744
- 全文大小：485K
- 年卷期：v.116,no.44(November 8, 2012)
- ISSN：1520-5215
文摘
The properties of the ground and excited states of several porphyrins appended with external chelates coordinated to ruthenium-bisbipyridine units are reported. The important modification of the absorption spectrum upon coordination with the ruthenium complex showed that a significant electronic communication between the two subunits was present in the ground state. Experimental results were compared with quantum chemistry calculations performed at density functional theory and time-dependent density functional theory level. The influence of the exchange-correlation functional on the quality of the computed absorption spectrum is shown, and the better behavior of hybrid functionals over long-range corrected ones was rationalized. The excited states topology analysis, performed using natural transition orbitals, gave a more evident confirmation of the communication between the subunits and showed that these new compounds can be promising as dyes in dye-sensitized solar cells.