NHN-tautomerism in Schiff base derived from pyridoxal 5′-phosphate and isoniazid: Could it exist?

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• 作者：G.A. Gamov^a ; ^{georgegamov38@gmail.com} ; V.V. Aleksandriiskii^b ; V.A. Sharnin^b
• 关键词：Pyridoxal 5&prime ; -phosphate ; Isoniazid ; Schiff base ; Tautomerism ; Transition state
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：867-875
• 全文大小：1396 K
• 卷排序：1130

文摘

Geometry of different species of Schiff base of PLP and isoniazid was optimized. NHN-tautomerism for Schiff base was assumed basing energy values. Transition states geometries for NHN-tautomerism were optimized. NHN-tautomerism was confirmed by comparing the exp. and calcd. UV–Vis spectra.