Design principles for ESIPT-based fluorophores: Effects of heteroatoms, substituents, and solvent polarity in benzazole derivatives

This dataset provides comprehensive computational and spectroscopic data
supporting the analysis of enol–keto tautomerism, excited-state
properties, and reaction kinetics. The collection is organized into three
main components: (i) a Supporting Information (SI) file containing all
essential data required to reproduce the reported results; (ii) a
structured archive (draft-data.rar) including detailed Atoms in Molecules
(AIM) analyses for enol and keto forms, raw and processed UV–Vis
absorption spectra, calculated fluorescence properties (e.g., HOMO–LUMO
energy gaps and S₁ electronic transitions), potential energy surface (PES)
profiles from scan calculations, and derived kinetic parameters; and (iii)
a data archive (data.rar) containing complete input files for all quantum
chemical calculations. The dataset includes both raw and post-processed
values, enabling transparency and reproducibility of electronic structure,
spectroscopic, and kinetic analyses. It is suitable for reuse in
benchmarking quantum chemical methods, studying excited-state
intramolecular proton transfer (ESIPT), and modeling reaction mechanisms
in related molecular systems. No ethical concerns are associated with this
dataset, and all data are computationally generated. The dataset can be
freely reused for academic and research purposes, provided appropriate
citation of the original source.