Abstract

A novel functionalized Schiff base derivative, (E)-3-(1-(2-(9H-fluoren-9-ylidene)hydrazineyl)ethylidene)-6-methyl-2H-pyran-2,4(3H)-dione, was synthesized via subsequent condensation/tautomerization processes in a high yield. The product was fully characterized using NMR, FT-IR, and single-crystal XRD; the results of DFT simulations were in respectable agreement with crystallographic data. To elucidate the isomerization, the enol↔hydrazinium tautomerism has been pursued theoretically, suggesting an intramolecular single proton transfer (SPT) from enol (O ….H) to the closest NC unit, giving the hydrazine (N–H) via [N⁺—H ….O⁻] S (6) zwitterionic intermediate. The results of Hirshfeld surface analysis (HSA) and Molecular electronic potential (MEP) were matching the experimental XRD results. Since a number of hydrogen bonding groups, C–H …. π, and π …. π-stacking interactions were detected experimentally. The optical properties of the desired compound were experimentally and theoretically figure out.

العنوان

Ismail warad

الناشر

Ismail warad

بلد الناشر

فلسطين

نوع المنشور

مطبوع فقط

المجلد

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السنة

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الصفحات

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