Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers
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- 作者：Koray Sayina ; Nurcan Kurtoglub ; Muhammet Kosec ; Duran Karakasa ; Mukerrem Kurtogluc ; kurtoglu01@gmail.com" class="auth_mail" title="E-mail the corresponding author ; mkurtoglu@ksu.edu.tr" class="auth_mail" title="E-mail the corresponding author
- 关键词：Azo-Schiff base ; Structure ; Computational study ; M062X method ; Solvent effect ; Chemical reactivity
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：5 September 2016
- 年：2016
- 卷：1119
- 期：Complete
- 页码：413-422
- 全文大小：2035 K
文摘
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A new azo-Schiff base was synthesized.
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The structure of the compound was determined by X-ray diffraction.
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Computational calculations have been performed using DFT methods.
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Thermodynamic parameters were used to determine the most stable tautomer.
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Chemical reactivity of the compound were investigated using some quantum chemical parameters.