QUANTUM CHEMICAL STUDY OF OXIDATION OF UNSATURATED FRAGMENTS OF BUTENE

	QUANTUM CHEMICAL STUDY OF OXIDATION OF UNSATURATED FRAGMENTS OF BUTENE
	BROCLAWIK, E; WITKO, M; HABER, J; WANG, RH
刊名	JOURNAL OF MOLECULAR CATALYSIS
	1991-06-15
卷号	66 期号:3 页码:373-384
ISSN号	0304-5102
文献子类	Article
英文摘要	Quantum chemical calculations by means of the MNDO method were carried out for the reaction pathways for the system composed of activated and non-activated butene interacting with molecular or atomic oxygen. The energy gradient estimated from the difference of total energies at two chosen points for relatively long distances between reactants was taken as the indication of the potential energy barrier encountered on approach from the given direction. The reaction pathways characterised by the lowest energy barriers were selected on the basis of such simple energy maps. From the results of the calculations, it can be concluded that when discussing the mechanism of the oxidation reaction the following factors should be taken into consideration: the relative electrophilic-nucleophilic character of reactants, their mutual orientation as well as other geometrical and structural properties of the studied system.
WOS关键词	CATALYTIC-OXIDATION ; BENZENE
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:A1991FW90400012
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/167546]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	BROCLAWIK, E
作者单位	CHINESE ACAD SCI,DALIAN INST CHEM PHYS,DALIAN,PEOPLES R CHINA
推荐引用方式 GB/T 7714	BROCLAWIK, E,WITKO, M,HABER, J,et al. QUANTUM CHEMICAL STUDY OF OXIDATION OF UNSATURATED FRAGMENTS OF BUTENE[J]. JOURNAL OF MOLECULAR CATALYSIS,1991,66(3):373-384.
APA	BROCLAWIK, E,WITKO, M,HABER, J,&WANG, RH.(1991).QUANTUM CHEMICAL STUDY OF OXIDATION OF UNSATURATED FRAGMENTS OF BUTENE.JOURNAL OF MOLECULAR CATALYSIS,66(3),373-384.
MLA	BROCLAWIK, E,et al."QUANTUM CHEMICAL STUDY OF OXIDATION OF UNSATURATED FRAGMENTS OF BUTENE".JOURNAL OF MOLECULAR CATALYSIS 66.3(1991):373-384.