Tautomerism and Microsolvation in 2-Hydroxypyridine/2-Pyridone
Tautomerism and Microsolvation in 2-Hydroxypyridine/2-Pyridone
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DOI：
10.1021/jp104625z
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发表时间：
2010-11-04
影响因子：
2.9
通讯作者：
Blanco, Susana
中科院分区：
文献类型：
--
作者：
Mata, Santiago;Cortijo, Vanessa;Blanco, Susana
互变异构对 2-吡啶酮/2-羟基吡啶 (2PO/2HP) 水合形式的傅里叶变换微波光谱已在超音速膨胀中进行了研究。在旋转光谱中观察到了三种水合物质：2PO-H2O、2HP-H2O 和 2PO-(H2O)(2)。通过旋转跃迁的 N-14 四极超精细结构的特征，可以自信地识别出每个分子复合物。水的存在影响互变异构平衡 -N=C(OH)- -NH-C(=O)-，对于裸露分子 2PO/2HP，其转变为烯醇形式，但对于水合形式，转变为酮互变异构体。
The Fourier transform microwave spectra of the hydrated forms of the tautomeric pair 2-pyridinone/2-hydroxypyridine (2PO/2HP) have been investigated in a supersonic expansion. Three hydrated species, 2PO-H2O, 2HP-H2O, and 2PO-(H2O)(2), have been observed in the rotational spectrum. Each molecular complex was confidently identified by the features of the N-14 quadrupole hyperfine structure of the rotational transitions. The presence of water affects the tautomeric equilibrium -N=C(OH)- -NH-C(=O)-, which is shifted to the enol form for the bare molecules 2PO/2HP but to the keto tautomer for the hydrated forms.