TY - JOUR
T1 - Spectroscopy and photophysics of 6,7-dimethyl-alloxazine: Experimental and theoretical study
AU - Sikorska, Ewa
AU - Khmelinskii, Igor V.
AU - Williams, Siân L.
AU - Worrall, David R.
AU - Herance, Jose R.
AU - Bourdelande, Jose L.
AU - Koput, Jacek
AU - Sikorski, Marek
PY - 2004/7/16
Y1 - 2004/7/16
N2 - Molecular structure, ground state and triplet-triplet electronic absorption spectra were predicted for the title compound using the time-dependent density functional theory calculations. These predictions reproduce well the experimental results, making allowance for the contribution of the solvent interactions, disregarded in the present calculations. Spectral and photophysical properties were compared to those of other alloxazine derivatives, and rationalized based on the proximity effect theory. Triplet quenching rate by oxygen was determined, along with the resulting singlet oxygen yields. © 2004 Elsevier B.V. All rights reserved.
AB - Molecular structure, ground state and triplet-triplet electronic absorption spectra were predicted for the title compound using the time-dependent density functional theory calculations. These predictions reproduce well the experimental results, making allowance for the contribution of the solvent interactions, disregarded in the present calculations. Spectral and photophysical properties were compared to those of other alloxazine derivatives, and rationalized based on the proximity effect theory. Triplet quenching rate by oxygen was determined, along with the resulting singlet oxygen yields. © 2004 Elsevier B.V. All rights reserved.
KW - 6,7-Dimethyl-alloxazine
KW - Alloxazine
KW - Riboflavin
U2 - 10.1016/j.molstruc.2004.04.011
DO - 10.1016/j.molstruc.2004.04.011
M3 - Article
SN - 0022-2860
VL - 697
SP - 199
EP - 205
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
IS - 1-3
ER -