酸性磷化合物萃取金属反应中取代基空间效应的分子力学研究

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	酸性磷化合物萃取金属反应中取代基空间效应的分子力学研究
	李树森* ; 袁承业
刊名	物理化学学报
	1989
卷号	5 期号:1 页码:56-61
ISSN号	1000-6818
其他题名	A MOLECULAR MECHANICS STUDY OF STERIC EFFECT OF SUBSTITUENTS ON EXTRACTION OF METALS BY ACIDIC PHOSPHORUS ESTERS
通讯作者	李树森
英文摘要	The molecular mechanics calculations (Allinger's MM2 program) was used to study the effect of substituents on extraction of metals (Nt, Co, RE) by acidic phosphorus esters. Some parameters for phosphorus which were not included in MM2 were estimated and used to reproduce the known structure of some phosphorus compounds with satisfactory results. For the evaluation of steric effect of substituents, dialkys t-butylphosphate or phospinate (II) was proposed as a model structure for the simulation of the sterie environment of complexed. The optimum geometry of (II) and phosphorus ester (I) were determined by molecular mechanics program. It was found that the difference of the locals steric energy of hydroxyl oxygen is I and II is closely correlated with the degree of the size of substituents and can thus be used as a measurement of the steric effect of the substituents (E ). A series of E of alkyl and alkoxyl were estimated and used in the multiple regression of extraction data.
学科主题	有机化学
收录类别	SCI
语种	中文
公开日期	2013-01-09
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/11090]
专题	上海有机化学研究所_上海有机化学研究所
推荐引用方式 GB/T 7714	李树森*,袁承业. 酸性磷化合物萃取金属反应中取代基空间效应的分子力学研究[J]. 物理化学学报,1989,5(1):56-61.
APA	李树森*,&袁承业.(1989).酸性磷化合物萃取金属反应中取代基空间效应的分子力学研究.物理化学学报,5(1),56-61.
MLA	李树森*,et al."酸性磷化合物萃取金属反应中取代基空间效应的分子力学研究".物理化学学报 5.1(1989):56-61.