液体1，2，3-三唑互变异构的能量色散X射线衍射、分子动力学和FTIR研究
Tautomerism in liquid 1,2,3-triazole: a combined Energy-Dispersive X-Ray Diffraction, Molecular Dynamics and FTIR study
摘要：
在这项工作中，我们报告了一个多技术（能量色散X射线衍射，计算方法和FT-IR光谱）研究的互变异构平衡的1，2，3-三唑，少数几个小的含氮杂环液体在室温下。T-2 H形式（C2 v对称性）被发现在气相和固相中是强烈有利的，而纯液体给出的衍射图案可以用从T-2 H和T-1H互变异构体的一些分子动力学结果计算的结构函数满意地解释，尽管T-2 H形式给出稍微更好的一致性。
英文摘要：
In this work, we report a multitechnique (energy-dispersive X-Ray diffraction, computational methods and FT-IR spectroscopy) study of the tautomeric equilibrium of 1,2,3-triazole, one of the few small nitrogen-containing eterocycles liquid at room temperature. The T-2H form (C2v symmetry) is found to be strongly favored in gas and solid phases, whereas the neat liquid gives diffraction patterns that can be interpreted satisfactorily with the structure functions calculated from some molecular dynamics results for both T-2H and T-1H tautomers, although the T-2H form gives a slightly better agreement.
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