Solvent effect on the Spectra of Methylene Green and Methylene Blue.

This investigation focuses on dyes that differ only in the nitro substituent. The NO group leads to a strong hardening of the fluorescence at 298 K. In methylene green (MG) the excitation energy migrates to the system of triplet states.

Computational and experimental investigation of the optical properties of the chromene dyes.

Absorption and fluorescence spectra of the chromene 3 and chromene 13 dyes are studied experimentally and by density functional theory (DFT) including vibronic structure analysis. Vertical electronic absorption spectra are also calculated with the ab initio multiconfiguration method XMC-QDTP2. The vibronic progression for the S0 → S1 electronic transition is calculated within the Franck-Condon approximation including Dushinsky effect and promoting modes are analyzed.

Theoretical and experimental investigation of photophysical properties of Zn(DFP SAMQ)2.

Theoretical calculations and experimental measurements were carried out for the investigation of spectroscopic and photophysical properties of Zn(DFP SAMQ)2 complex. The rate constant of intersystem crossing and the radiative rate constant were calculated using ab initio method. The rate constant of the internal conversion was estimated using the received calculated values and the experimental fluorescence quantum yield.