Theoretical Insight on the Tautomerism and ESIPT Process in Some Hydroxyaryl(hetaryl)idene Azomethine Imines
Nikoleta Kircheva, Silvia Angelova, Stefan Dobrev, Liudmil Antonov
TL;DR
This paper uses computational chemistry to study the tautomerism and proton transfer in azomethine imine compounds.
Contribution
The study provides new theoretical insights into the ESIPT process in under-researched azomethine imine derivatives.
Findings
The PES modeling reveals structural differences in the proton transfer platform.
Computational results align with experimental NMR and UV absorption data.
The study clarifies the efficiency of the excited state intramolecular proton transfer.
Abstract
The current study aims to model the potential energy surface (PES) of three much less investigated hydroxyaryl(hetaryl)idene azomethine imine derivatives, possessing the same proton crane unit—namely the azomethine imine moiety—but slightly differing in the structure of the proton transfer platform (stator), by applying the tools of computational chemistry. The obtained calculational results are compared with already reported experimental structural, 1H NMR, and UV absorption spectra in an attempt to shed light on the observed data, mainly with regard to the efficiency of the excited state intramolecular proton transfer.
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Taxonomy
TopicsPhotochemistry and Electron Transfer Studies · Photochromic and Fluorescence Chemistry · Chemical Reaction Mechanisms