Mobius basket molecule: structure and properties

	Mobius basket molecule: structure and properties
	Wang YF ; Li Z ; Li Y ; Li ZR ; Li ZJ ; Wu D ; Ma F ; Sun CC
刊名	physical chemistry chemical physics
	2010
卷号	12 期号:31 页码:8847-8855
关键词	NONLINEAR-OPTICAL PROPERTIES DENSITY-FUNCTIONAL SCHEMES 1ST HYPERPOLARIZABILITY ABSOLUTE HARDNESS DIPOLE-MOMENT 2ND HYPERPOLARIZABILITY AROMATIC-HYDROCARBON ELECTRON-AFFINITIES STRIP POLYACENES RU/OS COMPLEXES
ISSN号	1463-9076
通讯作者	li zr
中文摘要	expanding the non-knot region of the famous mobius strip with topological one-sided characteristics, an interesting structure of a mobius basket molecule with all real frequencies was obtained at the b3lyp/6-31g(d) level for the first time. this structure contains six fused five-membered pyrrole rings contrasting with the isolated pentagon rule for the fullerenes. the twisted handle joints the outer and inner surfaces of the bowl to form a one-sided container molecule. comparing the mobius basket to its isomers of a mobius strip and a normal basket, the framework shape effects on the structure and properties are systematically exhibited. especially, (1) the basket-making effect increases kinetic stability (the homo-lumo gap increases from 1.116 ev for mobius strip to 1.608 ev for mobius basket); (2) from the normal basket to the mobius basket, the twisting effect obviously increases the static first hyperpolarizability (from 2836 to 3773 au) and ip (from 6.622 to 6.857 ev). it is found that the aza atom, knot, the bowl, and the combination of the knot and bowl units are important regulating factors for the charge transfer (ct) direction in the crucial transitions. this provides the possibility to control the charge transfer direction in crucial transitions by variation of the structures, which is important for the designs of the new optical and photoelectric materials and devices with good performances.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000280514800019
公开日期	2012-04-26
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/43548]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Wang YF,Li Z,Li Y,et al. Mobius basket molecule: structure and properties[J]. physical chemistry chemical physics,2010,12(31):8847-8855.
APA	Wang YF.,Li Z.,Li Y.,Li ZR.,Li ZJ.,...&Sun CC.(2010).Mobius basket molecule: structure and properties.physical chemistry chemical physics,12(31),8847-8855.
MLA	Wang YF,et al."Mobius basket molecule: structure and properties".physical chemistry chemical physics 12.31(2010):8847-8855.