J Fluoresc 2004 Jan;14(1):57-64
Faculty of Commodity Science, Poznań University of Economics, Poznań, Poland.
Photochem Photobiol 2014 Sep-Oct;90(5):972-88. Epub 2014 Jun 5.
Faculty of Chemistry, Adam Mickiewicz University in Poznań, Poznań, Poland.
The photophysical properties of 5-deazaalloxazine and 1,3-dimethyl-5-deazaalloxazine were studied in different solvents. These compounds have higher values of fluorescence quantum yields and longer fluorescence lifetimes, compared to those obtained for their alloxazine analogs. Electronic structure and S0 -Si transitions were investigated using the ab initio methods [MP2, CIS(D), EOM-CCSD] with the correlation-consistent basis sets. Read More
J Fluoresc 2014 Mar 23;24(2):505-21. Epub 2013 Nov 23.
Faculty of Chemistry, A. Mickiewicz University, Umultowska 89B, 61-614, Poznań, Poland.
Steady-state and time-resolved spectra were used to describe the singlet and triplet states of 8-methyl-5-deazaalloxazine (8-Me-5-DAll), 9-methyl-5-deazaalloxazine (9-Me-5-DAll) and 10-ethyl-5-deaza-isoalloxazine (10-Et-5-DIAll). Solvatochromic properties were described using different polarity scales, including Δf and the four-parameter scale proposed by Catalán. The results indicate that the Catalán scale shows a strong influence of solvent acidity (hydrogen-bond donating ability) on the emission properties of 8-Me-5-DAll and 9-Me-5-DAll. Read More
J Am Chem Soc 2001 Nov;123(46):11431-40
Laboratoire de Chimie Quantique UMR 7551 CNRS / Université Louis Pasteur Institut LeBel, 4 Rue Blaise Pascal, F- 67 000 Strasbourg, France.
The UV-visible absorption spectra of [Ru(E)(E')(CO)(2)(iPr-DAB)] (E = E' = SnPh(3) or Cl; E = SnPh(3) or Cl, E' = CH(3); iPr-DAB = N,N'-di-isopropyl-1,4-diaza-1,3-butadiene) are investigated using CASSCF/CASPT2 and TD-DFT calculations on model complexes [Ru(E)(E')(CO)(2)(Me-DAB)] (E = E' = SnH(3) or Cl; E = SnH(3) or Cl, E' = CH(3); Me-DAB = N,N'-dimethyl-1,4-diaza-1,3-butadiene). The calculated transition energies and oscillator strengths allow an unambiguous assignment of the spectra of the nonhalide complexes [Ru(SnPh(3))(2)(CO)(2)(iPr-DAB)] and [Ru(SnPh(3))(Me)(CO)(2)(iPr-DAB)]. The agreement between the CASSCF/CASPT2 and TD-DFT approaches is remarkably good in the case of these nonhalide complexes. Read More
Phys Chem Chem Phys 2016 Jun 6;18(24):16501-8. Epub 2016 Jun 6.
Institute for Advanced Studies, IMDEA Nanoscience, C/Faraday 9, Campus Cantoblanco, 28049, Madrid, Spain.
The photophysics (spectral positions, band shapes, fluorescence quantum yields and lifetimes) of a series of fluorinated ladder type quaterphenyls L4P and L4P-Fn (n = 2, 4, 6) depend strongly on the degree and position of fluorine, despite the fact that substitution is not performed in the rings but only in methylene-bridges. This is driven by subtle differences in the molecular orbitals (MOs) participating in the electronic transitions, and in the vibronic pattern of the S0 and S1 electronic states as revealed by (TD)DFT calculations. Solid state spectra for n = 0, 2, 4 are similar to those of solution due to small intermolecular interactions as revealed by combined X-ray and (TD)DFT analysis. Read More