biostudies-literatureChordiya KNemzeti Kutat?si Fejleszt?si ?s Innov?ci?s HivatalEuropean Regional Development Fund13465-13474https://www.ebi.ac.uk/biostudies/studies/S-EPMC9088764biostudies-literatureUnknown7(16)Efficient photoinduced intramolecular charge transfer (ICT) from donor to acceptor in dye molecules is the functional basis and key property in the working of a dye-sensitized solar cell (DSSC). To understand the ICT process in photoexcited dye molecules, we analyze the electronic properties and structural parameters of a chosen set of experimentally synthesized donor-acceptor (D-A) and donor-π-spacer-acceptor (D-π-A) type dye molecules in their ground, excited, and cationic states. The correlation between structural modification and charge redistribution in different parts of the molecule helps to identify the extent of π-conjugation and spatial rearrangement of electron density localization along the molecular skeleton. We find that prominent twisting of several groups and the resulting ACS omegaPhotoexcited Intramolecular Charge Transfer in Dye Sensitizers: Predictive In Silico Screening for Dye-Sensitized Solar Cell Devices.PMC90887642019-2.1.13-TET-IN-2020-00059GI-NOP-2.3.6-15-2015-00001Chordiya KAli MEKahaly MUfalsePhotoexcited Intramolecular Charge Transfer in Dye Sensitizers: Predictive In Silico Screening for Dye-Sensitized Solar Cell Devices.Efficient photoinduced intramolecular charge transfer (ICT) from donor to acceptor in dye molecules is the functional basis and key property in the working of a dye-sensitized solar cell (DSSC). To understand the ICT process in photoexcited dye molecules, we analyze the electronic properties and structural parameters of a chosen set of experimentally synthesized donor-acceptor (D-A) and donor-π-spacer-acceptor (D-π-A) type dye molecules in their ground, excited, and cationic states. The correlation between structural modification and charge redistribution in different parts of the molecule helps to identify the extent of π-conjugation and spatial rearrangement of electron density localization along the molecular skeleton. We find that prominent twisting of several groups and the resulting 2022-01-01T00:00:00Z2022 Apr2025-04-04T21:32:28.983Z2025-04-04T21:32:28.983ZS-EPMC90887643555915910.1021/acsomega.1c06233