Should I Stay or Should I Go? Applying a Combined Experimental and Theoretical Approach to

A theoretical descriptor (Ω) predicts whether a proton 'stays' or 'goes' via an excited-state intramolecular proton transfer (ESIPT) mechanism in imidazo[1,5-a]pyridine-3-yl phenols. The dataset, 190.4 KB in size, contains results from a combined experimental and theoretical study investigating the fluorescent behavior of these compounds. It was authored by Anita Cinco and last updated on May 6, 2026.

Use Cases

• Predicting ESIPT occurrence based on the numerical descriptor Ω derived from substituent properties.
• Modeling frontier orbital energies for imidazopyridine-based systems.
• Establishing structure-property relationships for fine-tuning electron-donating and withdrawing groups.
• Validating theoretical calculations against experimental fluorescence data from solution, solid state, and thin films.

Strengths

• Data is based on a combined experimental and theoretical approach, as described.
• Includes a developed numerical descriptor (Ω) for predicting photophysical behavior.
• File size is 190.4 KB, indicating a focused and likely manageable dataset.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Combined experimental investigation (in solution, solid state, thin films) and comprehensive theoretical study.

Freshness

Last updated 2026-05-06 05:29:35; freshness should be verified.