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3-硝基苯并蒽酮的碳和氢的化学位移归属 被引量：1

Assignment of carbon and proton chemical shifts of 3-nitrobenzanthrone
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摘要 为探讨多环芳香体系的季碳化学位移难归属问题,采用1H、13C、ATP等1D NMR技术以及1H-1HCOSY、HMQC、HMBC等2DNMR技术,在6-311+G(3df)水平上,结合密度泛函理论B3LYP方法,对3-硝基苯并蒽酮(3-NBA)的碳和氢的化学位移进行归属.计算结果显示,计算值与实验值相吻合,该研究结果可为3-NBA基准物质标定提供依据. The carbon and proton chemical shifts of 3-nitrobenzanthrone is elucidated by 1D NMR using 1H, 13C, APT and the homo/hctero-nuclear 2D NMR techniques, combining density functional theory （DFT） calculations for the NMR spectra using the B3LYP functional and the 6-311 ＋ G＊＊ basis set. Assignment puzzle to quarterly carbon of polyeyelic aromatic compound is solved, The results can supply the foundation to calibration of standard substance of 3-nitrobenzanthrone.
作者 王思宏 尹秀梅 阚玉和 张敬东
机构地区 延边大学分析测试中心 延边大学药学院 淮阴师范学院化学系
出处 《延边大学学报（自然科学版）》 CAS 2012年第2期138-141,共4页 Journal of Yanbian University（Natural Science Edition）
基金 延边大学科研项目(601010003)
关键词 3-硝基苯并蒽酮 核磁共振解析 量子化学计算 3-nitrobenzanthrone NMR assignments quantum chemistry calculation
分类号 O641 [理学—物理化学]
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延边大学学报（自然科学版）
2012年 第2期

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