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{"title":"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","authors":"Y. Karzazi, G. Surpateanu, G. Vergoten","doi":"10.1002/EJTC.60","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"12 1","pages":"283-290"},"PeriodicalIF":0.0000,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Electronic Journal of Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/EJTC.60","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 5
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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
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。
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