互变异构体
化学
吡啶
分子
晶体结构
Crystal(编程语言)
衍生工具(金融)
结晶学
氧化物
氢键
计算化学
立体化学
药物化学
有机化学
金融经济学
经济
程序设计语言
计算机科学
作者
Agnieszka J. Rybarczyk‐Pirek,Marlena Łukomska-Rogala,Kinga Wzgarda‐Raj,Sławomir Wojtulewski,Marcin Palusiak
标识
DOI:10.1021/acs.cgd.8b01057
摘要
Novel solid-state structures of 2-hydroxypyridine-N-oxide and its co-crystal with 3,5-dinitrobenzoic acid have been determined. The crystallographic results indicate that this pyridine derivative exists in a neutral tautomeric form in a crystal state; these results are in contrast to the 2-hydroxy, 2-mercapto, and 2-nitramino counterparts of the derivative, which were in a zwitterionic form. The phenomenon of tautomerism in this study was subsequently analyzed with quantum chemistry. The results of theoretical DFT calculations were in agreement with experimental findings (apart from the 2-nitramino derivative), indicating that, in low energy difference between the tautomeric forms, a molecule adopts a more profitable structure in terms of crystal stability, even if it is less stable in the gas phase.
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