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Interplay of computational chemistry and transient absorption spectroscopy in the ultrafast studies

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Abstract

The primary physical and chemical processes in the photochemistry of 1-(trideuteromethyl)-2,3,4-trideutero (1) and 1-acetoxy-2-methoxy-(2) 9,10-anthraquinones were studied using femtosecond transient absorption spectroscopy and computational chemistry. Excitation of 1 and 2 at 270 nm results in the population of a set of highly excited singlet states which decay within the laser pulse by internal conversion and vibrational energy redistribution. The transient absorption spectra of the lowest singlet and triplet excited states of substituted anthraquinones 1 and 2 as well as the triplet excited and ground states of the products were detected. The assignments of the transient absorption spectra were performed on the basis of quantum chemical calculations of the electronic absorption spectra of the intermediates. Time-dependent density functional theory or CASSCF/CASPT2 procedure were used to calculate the spectroscopic properties of the intermediates.

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Authors and Affiliations

  1. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia

    E. A. Pritchina & N. P. Gritsan

  2. Novosibirsk State University, Novosibirsk

    E. A. Pritchina & N. P. Gritsan

  3. Quantum Electronics Laboratory, Faculty of Physics, Adam Mickiewicz University, Poznan, Poland

    G. T. Burdzinski

  4. Department of Chemistry, The Ohio State University, Columbus, Ohio, USA

    G. T. Burdzinski & M. S. Platz

Authors
  1. E. A. Pritchina
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  2. N. P. Gritsan
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  3. G. T. Burdzinski
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  4. M. S. Platz
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Corresponding author

Correspondence to E. A. Pritchina.

Additional information

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 48, Supplement, pp. S63–S70.

Original Russian Text Copyright © 2007 by E. A. Pritchina, N. P. Gritsan, G. T. Burdzinski, and M. S. Platz

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Pritchina, E.A., Gritsan, N.P., Burdzinski, G.T. et al. Interplay of computational chemistry and transient absorption spectroscopy in the ultrafast studies. J Struct Chem 48 (Suppl 1), S55–S63 (2007). https://doi.org/10.1007/s10947-007-0149-y

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  • DOI: https://doi.org/10.1007/s10947-007-0149-y

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