2026-10-12T17:28:05Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33914179 2026-09-17T21:47:00Z portal_1197 item_type_3 month_year_09_2026

Data for Unravelling solvent-independent excited state proton transfer dynamics in sterically substituted photoactive systems Zofia Majewska (24201607) JE Eller (25064545) Kexin Pang (19022117) Jack Dalton (17028350) Bernd Herzog (2172133) Nicholas Hine (7188104) Vasilios G. Stavros (1263888) Migrated from ePrints Excited state proton transfer (ESPT) plays a central role in the function of many photoactive molecules; however, it can be strongly influenced by environment polarity. Here, we investigate the excited state photodynamics of two structurally complex triazine- and benzotriazole-based molecules that bear sterically bulky substituents around the proton transfer unit: bis-ethylhexyloxyphenol methoxyphenyl triazine (BEMT) and methylene bis-benzotriazolyl tetramethylbutylphenol (MBBT). Using femtosecond transient electronic absorption spectroscopy in solvents of contrasting polarity and hydrogen-bonding character, supported by mixed reference spin-flip time-dependent density functional theory calculations, we show that ultrafast relaxation in both systems is governed by a largely solvent insensitive intramolecular ESPT. We demonstrate that the solvent-independent behavior primarily arises from intrinsic, electronic, properties of BEMT and MBBT rather than steric substitution. While bulky substituents are not a requisite for efficient intramolecular ESPT, they offer enhanced solvent-invariant ESPT dynamics. This highlights potential design elements for next-generation photoactive systems for tuning excited-state behavior. 2026-06-02T00:00:00Z Dataset Dataset 10.82444/warw.33914179.v1 https://figshare.com/articles/dataset/Data_for_Unravelling_solvent-independent_excited_state_proton_transfer_dynamics_in_sterically_substituted_photoactive_systems/33914179 CC BY 4.0