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	溶剂对p-ClTPPFeCl催化氧化对硝基甲苯制取对硝基苯甲酸收率的影响
	段立丽 ; 佘远斌 ; 宋旭锋 ; 罗振华
	2012-04-24 ; 2012-04-24
关键词	对硝基甲苯 对硝基苯甲酸 乙醇水溶液 甲醇
中文摘要	The effect of solvent on the parameters (energy, EHOMO, ELUMO, dipole moment) of various substances in the reaction was studied by Gaussian03. It was observed that, whether using methanol or ethanol as solvent, there is no difference in the total energy and dipole moment of substances in the reaction. But the gap energy of intermediate (peroxide) in the ethanol system is lower than that in the methanol system. Therefore,it is easier to form the desired product by the use of ethanol as solvent. Moreover, based on the quantum computation, it was proved by experiments that p-nitrobenzoic acid can be afforded using ethanol or ethanol aqueous instead of methanol as the solvent. When the volume percentage of ethanol was 60%, 87.1% isolated yield of product was obtained from aerobic oxidation of p-nitrotoluene with p-ClTPPFeCl.
会议网址	http://guest.cnki.net/grid2008/brief/detailj.aspx?filename=ZGHY200607001105&dbname=CPFD2006
会议录出版者	中国吉林长春
内容类型	会议论文
源URL	[http://hdl.handle.net/123456789/18434]
专题	北京工业大学
推荐引用方式 GB/T 7714	段立丽,佘远斌,宋旭锋,等. 溶剂对p-ClTPPFeCl催化氧化对硝基甲苯制取对硝基苯甲酸收率的影响[C]. 见:.http://guest.cnki.net/grid2008/brief/detailj.aspx?filename=ZGHY200607001105&dbname=CPFD2006.

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