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Can I read DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins on EtoBox?
DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins by ANDREAS B. J. PARUSEL; STEFAN GRIMME is a Materials Science article available to read on EtoBox.
What is DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins about?
A combination of density functional theory and multi-reference configuration interaction methods (DFT/MRCI) has been applied to the calculation of electronic absorption spectra in a series of porphyrin-type molecules. The calculated excitation energies and oscillator strengths for free-base porphyrin ( PH ~2~) are in excellent agreement with experiment for both lower and higher excited states which are characterized by a significant contribution of double excitations (>20%). The 4^1^ B ~2 u~ , 4^1^ B ~3 u~ , and 5^1^ B ~2 u~ states are assigned to the L-band and the 7^1^ B ~3 u~ state to the M-band. The results for the hydroporphyrins chlorin ( CH ~2~) and bacteriochlorin ( BH ~2~) are in agreement with the experimentally observed increase in intensity for the Q-bands relative to PH ~2~. For BH ~2~ we predict a red shift of the Q ~x~ -band (0.2 eV) and a blue shift of the B-band (0.5–0.7 eV) in comparison to both PH ~2~ and CH ~2~. For porphyrazine ( PzH ~2~) and the commercial pigment phthalocyanine ( PcH ~2~) the calculated oscillator strengths of the Q- and B-bands are of comparable size explaining the intense color of PcH ~2~. For the metalloporphyrins with magnesium ( PMg )
Who reads DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- ANDREAS B. J. PARUSEL; STEFAN GRIMME
- Publisher
- John Wiley and Sons; World Scientific ; World Scientific Publishing Co; World Scientific Pub Co Pte Lt (ISSN 1088-4246)
- Published
- 2001
- Language
- EN
- Field
- Materials Science (Physical Sciences)