caa a22 4500 463239830 CHVBK 20180405153309.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s10947-007-0149-y doi (NATIONALLICENCE)springer-10.1007/s10947-007-0149-y Interplay of computational chemistry and transient absorption spectroscopy in the ultrafast studies [Elektronische Daten] [E. Pritchina, N. Gritsan, G. Burdzinski, M. Platz] 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. Springer Science+Business Media, Inc., 2007 femtosecond transient absorption spectroscopy nationallicence photochemical hydrogen transfer nationallicence photochemical acyl migration nationallicence electronic absorption spectra calculations nationallicence time-dependent density functional theory nationallicence CASSCF/CASPT2 procedure nationallicence Pritchina E. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia aut Gritsan N. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia aut Burdzinski G. Quantum Electronics Laboratory, Faculty of Physics, Adam Mickiewicz University, Poznan, Poland aut Platz M. Department of Chemistry, The Ohio State University, Columbus, Ohio, USA aut Journal of Structural Chemistry Springer US 48(2007-01-01), S55-S63 0022-4766 48<S55 2007 48 10947 https://doi.org/10.1007/s10947-007-0149-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0149-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pritchina E. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Gritsan N. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia aut NATIONALLICENCE 700 1- Burdzinski G. Quantum Electronics Laboratory, Faculty of Physics, Adam Mickiewicz University, Poznan, Poland aut NATIONALLICENCE 700 1- Platz M. Department of Chemistry, The Ohio State University, Columbus, Ohio, USA aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48(2007-01-01), S55-S63 0022-4766 48<S55 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer