2D HetCOR NMR Spectrum and Structure of benzyl N-ferrocenyl carbamate CpFe( η5-C5H4NHCOOCH2C6H5)

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Title:	2D HetCOR NMR Spectrum and Structure of benzyl N-ferrocenyl carbamate CpFe( η5-C5H4NHCOOCH2C6H5)
Other Titles:	化合物 CpFe ( η5-C5H4NHCOOCH2C6H5)二維異核NMR光譜及結構分析
Authors:	王玉蘋；吳家淳；鄭秀瑤；林哲生 Yu-Pin Wang, Jia-Chwen Wu, Hsiu-Yao Cheng, Tso-Shen Lin,
Contributors:	東海大學理學院
Keywords:	Iron, Ferrocene, Carbamate, HetCOR NMR, B3LYP
Date:	2012-06
Issue Date:	2013-03-25T09:00:29Z (UTC)
Publisher:	台中市：東海大學
Abstract:	Ferrocenoyl azide 4 underwent Curtius rearrangement in the presence of benzyl alcohol to form a urethane derivative, benzyl N-ferrocenylcarbamate 5. The structure of 5 has been determined by X-ray diffraction studies: space group, P21/c; monoclinic; a = 13.400(3), b = 9.811(3), c = 11.436(3) ?, _ = 94.79(2); Z = 4. The exocyclic nitrogen is bent away from the iron atom with an angle _ of -2.37?. The chemical shifts of C(2,5) and C(3,4) on the Cp ring were assigned using two-dimensional HetCOR NMR spectroscopy. The electron density distribution in the cyclopentadienyl ring of the Cp(Fe) was discussed on the basis of 13C NMR data and compared with calculations using the density functional B3LYP exchange-correlation method. 化合物Fc(CON3)(4)溶解在C6H5CH2OH, 之後經Curtius 重排反應得化合物FcNHCOOCH2C6H5 (5). 5 的結構已由X-ray繞射法解析出。晶體參數如下: Space group, P21/c; monoclinic; a = 13.400(3), b =9.811(3), c = 11.436(3) ?, _ = 94.79(2); Z = 4. 此環上氧醯胺基的氮的位向與Fe原子相反, 其_角為 –2.37°. 經由二維異核相對應NMR光譜儀, 化合物FcNHCOOCH2C6H5 5 的 13C化學位移得以確認。文中以B3LYP exchange-correlation 的理論計算法得出的電子密度分佈情形,其結果呼應由 C13 NMR 化學位移所得之Cp(Fe)的電子密度分佈狀況。
Relation:	東海科學第14卷, p.01-18
Appears in Collections:	[College of Science] (School Publications)Tunghai Science

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