Speaker
Description
Interpretations of observed solvent effects on light absorption and emission by dye molecules have traditionally been associated during recent decades with time dependent density functional theory.1 More sophisticated theoretical approaches have been applied to small molecular examples only. Here we compare some ways of accounting for the solvent effect using model specific solvent-solute interactions in continuum in the ground S0 and the fluorescent first excited state singlet (S1), considering specifically registered and predicted electronic spectra of hydrogen-bonded complexes. Comparisons of TD DFT predictions with more recent DLPNO-STEOM-CCSD2 computational results are presented.
Keywords: electronic spectra, general and specific solvent effect, TD-DFT and STEOM-CCSD computing
Acknowledgement: This research has been financially supported by Grant KP-06-N59/1, 15.11.2021 of the Bulgarian NSF. The allotted computer facilities of the e-infrastructure of the NCHDC under Grant D01-168/28.07.2022 are gratefully acknowledged
References:
1. Jacquemin, D.; Planchat, A.; Adamo C.; Mennucci, B. TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes. J. Chem. Theory Comput. 2012, 8 (7), 2359 - 2372. DOI: 10.1021/ct300326f
2. Berraud-Pache, R.; Neese, F.; Bistoni, G.; Iszak, R. Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. J. Chem. Theory Comput. 2020, 16(1), 564 - 575. DOI: 10.1021/acs.jctc.9b00559
