| 邻、间、对-氯苯甲酸钠的NMR(1H,13C)和振动光谱 |
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| 引用本文： | P. Koczon,H. Baran′sk,W. Lewandowski.邻、间、对-氯苯甲酸钠的NMR(1H,13C)和振动光谱[J].无机化学学报,1996,12(1):41-45. |
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| 作者姓名： | P. Koczon H. Baran′sk W. Lewandowski |
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| 作者单位： | Institute of General Chemistry，Warsaw Agricultural University，SGGW，Rakowiecka 2 6 / 30，0 2 - 52 8Warsaw，Poland，Departmentof Technology Fundamentals，Industrial Chemistry Research Institute，Rydygiera8，0 1- 793Warsaw，Poland，Institute of General Chemistry，Warsaw Agricultural University，SGGW，Rakowiecka 2 6 / 30，0 2 - 52 8Warsaw，Poland |
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| 摘 要： | 研究了邻、间、对 -氯苯甲酸钠并记录了这些化合物的 NMR和振动光谱。用能量合适的分子做了单点计算 ,确立了氯和钠对分子中电荷分布的影响 ,并对邻、间、对氯苯甲酸钠分别与苯甲酸钠以及邻、间、对氯苯甲酸做了比较。从各种不同的方法中得出的结论是相同的 ,且表明氯和钠影响了苯甲酸的芳香体系 ,氯和钠的影响特征取决于氯在环上的位置 ,并在碳原子上计算的形式电荷和它的化学位移之间提出相关性。
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| 关 键 词： | 邻、间、对-氯苯甲酸钠 核磁共振 振动光谱 |
| 收稿时间： | 1995/3/13 0:00:00 |
NMR(1H,13C) AND VIBRATIONAL SPECTRA OF SODIUM o-,m-, AND p-CHLOROBENZOATES |
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| Institution: | Institute of General Chemistry, Warsaw Agricultural University, SGGW, Rakowiecka 26/30, 02-528Warsaw, Poland,Department of Technology Fundamentals, Industrial Chemistry Research Institute, Rydygiera 8, 01-793Warsaw, Poland and Institute of General Chemistry, Warsaw Agricultural University, SGGW, Rakowiecka 26/30, 02-528Warsaw, Poland |
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| Abstract: | Sodium o- ,m- ,and p- chlorobenzoates were under study. The vibrational and NMR spectra of com- pounds were recorded and studied.We have carried out single point calculations with energy optimized molecules.To establish influence of chlorine and sodium on the electronic charge distribution in the molecule,we have compared experimental data forortho,m- ,and p- chlorobenzoateswith those for sodium benzoate,and o- ,m- ,and p- chlorobenzoic acids,respectively.Conclusions drawn from various methods are the same and indicatethatchlorine and sodium perturbate the aromaticsystem ofbenzoic acid.The character of chlorine and sodium influence depends on position of chlorine in the ring. Correlation between calculated formal charge on carbon atoms and their chemical shifts were suggested. |
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| Keywords: | o- m- p- chlorobenzoate NMR vibrational spectrum |
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