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Theoretical Insight on the Tautomerism and ESIPT Process in Some Hydroxyaryl(hetaryl)idene Azomethine Imines
Nikoleta Kircheva1,2, Silvia Angelova1, Stefan Dobrev1
1Institute of Optical Materials and Technologies "Acad. J. Malinowski", Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria.
Molecules (Basel, Switzerland)
|January 28, 2026
Summary
Computational chemistry models potential energy surfaces for novel azomethine imine derivatives. This research investigates excited state intramolecular proton transfer efficiency in these compounds.
Area of Science:
- Computational Chemistry
- Organic Chemistry
- Spectroscopy
Background:
- Azomethine imine derivatives are under-investigated compounds.
- Understanding their photophysical properties is crucial for potential applications.
Purpose of the Study:
- To model the potential energy surface (PES) of three hydroxyaryl(hetaryl)idene azomethine imine derivatives.
- To elucidate the efficiency of excited state intramolecular proton transfer (ESIPT).
Main Methods:
- Computational chemistry tools were employed to model the PES.
- Calculated results were compared with experimental data (structural, 1H NMR, UV-Vis spectra).
Main Results:
- The study provides insights into the PES of the investigated azomethine imine derivatives.
- Computational data aids in understanding experimental observations related to ESIPT.
Conclusions:
- The research contributes to the understanding of structure-property relationships in azomethine imines.
- This work offers a basis for further investigation into ESIPT mechanisms.
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