Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler

CORC > 文献情报中心 > 中国科学院文献情报中心 > 中国科学院成都文献情报中心 > 情报研究部

	Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler
	Shu Fang
刊名	journal of the american chemical society
	1995
期号	117 页码:6727-6731
关键词	Ab Initio Calculations m-Phenylene Ferromagnetic Coupler
中文摘要	in agreement with the experimental results of the groups of rassat and iwamura on respectively m-phenylene bis(tert-butyl nitroxides) 2 and 3, ab initio calculations on m-benzoquinodimethane (la) and m-phenylene bis(nitroxide) (la) find that near dihedral angles of 4 = 90" between the benzene ring and the radical-bearing groups, the singlet falls below the triplet in energy. the change in m-phenylene from a ferromagnetic coupler at angles around 4 = 0" to an antiferromagnetic coupler around 4 = 90" is found to be largely due to selective destabilization of the antisymmetric (a) combination of the singly-occupied orbitals on each of the radical centers by a u orbital of this symmetry on the m-phenylene coupler. the asymmetry about 4 = 90" in the singlet-triplet energy difference that is calculated for id is shown to be due to additional interactions of the oxygens of the singly-occupied nitroxyl orbitals with p-n aos of the benzene ring.
学科主题	其他
收录类别	其他
语种	英语
公开日期	2009-03-19
内容类型	期刊论文
源URL	[http://ir.las.ac.cn/handle/12502/1099]
专题	文献情报中心_中国科学院成都文献情报中心_情报研究部
推荐引用方式 GB/T 7714	Shu Fang. Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler[J]. journal of the american chemical society,1995(117):6727-6731.
APA	Shu Fang.(1995).Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler.journal of the american chemical society(117),6727-6731.
MLA	Shu Fang."Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler".journal of the american chemical society .117(1995):6727-6731.