1 -碳氧基甲基- 4 -三唑- 4 '硝基苯甲酰- 2″,3″,4″三硝基苯甲酰的X射线衍射对比研究和MO - AM1半经验计算

Y. Karzazi, G. Surpateanu, G. Vergoten
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引用次数: 5

摘要

A.精细化的结构是非平面的。吡啶环的平面相对于乙炔碳离子平面旋转了39.47。与AM1半经验方法的对比研究表明,该方法与x射线衍射数据吻合较好。键长和键角的计算值与实验值的标准差分别为0.038˚A和0.056˚A。©1997 by John Wiley & Sons, Ltd。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A comparative X‐Ray diffraction study and MO AM1 semi‐empirical calculations on the 1‐carbethoxymethyl‐4 triazolium‐4′nitrobenzoyl‐2″,3″,4″ trinitrophenyl methylide
A. The refined structure was found to be non-planar. The plane of the pyridinium ring is rotated relative to the ylide carbanion plane by 39.47. A comparative study with the AM1 semi-empirical method shows a good agreement with X-ray diffraction data. Indeed the standard deviations between the calculated and experimental values are 0.038 ˚ A and 0.056 for bond lengths and bond angles, respectively. ©1997 by John Wiley & Sons, Ltd.
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