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Journals / Journal of the Turkish Chemical Society Section A: Chemistry / 2017 / Cilt: 4 - Sayı: 1

Theoretical Study on the Stability, Acidity Constants and Molecular Electronic Properties of Certain o-Hydroxy Schiff Bases and their Tautomers

Ulku Dilek UYSAL
Halil BERBER
Ayşe AYDOĞDU
Pages
77–92
Publication Date
2017-07-13
DOI
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

The results were compared with those experimental values.

📌 3 Key Takeaways

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Objective & Hypothesis:In the present work, certain novel o-hydroxy Schiff bases and possible tautomer forms, which were previously synthesized by our group and their structures elucidated, have been calculated by DFT/6-311g(2d,2p) in both vacuum and polar solvents and the most stable tautomeric forms have been determined.
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Key Findings & Data:The acidity constants of the Schiff bases have been calculated with the PM6 method by MOPAC2016.
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Conclusion & Impact:The results were compared with those experimental values.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Tautomers · o-hydroxy Schiff bases · Molecular electronic properties

Abstract

In the present work, certain novel o-hydroxy Schiff bases and possible tautomer forms, which were previously synthesized by our group and their structures elucidated, have been calculated by DFT/6-311g(2d,2p) in both vacuum and polar solvents and the most stable tautomeric forms have been determined. The acidity constants of the Schiff bases have been calculated with the PM6 method by MOPAC2016. HOMO-LUMO values of the studied Schiff bases were calculated with DFT/6-311g(2d,2p) and their possible molecular electronic properties were searched. The results were compared with those experimental values.

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Cite This Article

UYSAL, U. D., BERBER, H., AYDOĞDU, A. (2017). Theoretical Study on the Stability, Acidity Constants and Molecular Electronic Properties of Certain o-Hydroxy Schiff Bases and their Tautomers. Journal of the Turkish Chemical Society Section A: Chemistry, Cilt: 4 - Sayı: 1, 77–92. https://ajindex.com/articles/781502

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