Nonlinear optical properties for a class of hexa-peri-hexabenzocoronene chromophores: a computational investigation

	Nonlinear optical properties for a class of hexa-peri-hexabenzocoronene chromophores: a computational investigation
	Liu XT ; Guo JF ; Ren AM ; Huang S ; Feng JK
刊名	dalton transactions
	2012
卷号	41 期号:40 页码:12416-12427
关键词	2-PHOTON ABSORPTION PROPERTIES POLARIZABLE CONTINUUM MODEL THERMOCHEMICAL KINETICS CONJUGATED MOLECULES ABSORBING MATERIALS CROSS-SECTIONS ONE-PHOTON DENSITY DERIVATIVES ENERGY
ISSN号	1477-9226
通讯作者	ren am
中文摘要	the systematic investigation of the linear and nonlinear optical properties on such a class of hexa-peri-hexabenzocoronene (hbc) chromophores is of significance for rationally designing two-photon absorption (tpa) materials. the results indicate that increasing the strength of electron-donating or accepting terminal groups leads to bathochromic-shift of the absorption band and enhancement of the tpa cross section (delta(max)). for the molecules with fluorinated methylene and cyano substituents, replacement of a double bond by a triple bond in the conjugated linker produces the increase of delta(max), owing to the lower bond-length alternation and better rigidity of phenylene-ethynylene. in contrast, for the molecules with nitro groups, the similar replacement results in a slight decrease of delta(max) because n-hbc-e-no2 has excellent planarity architecture and effective electronic coupling. the tpa spectra are red-shifted and the delta(max) values are enhanced as the number of branches increases. thus, a solvatochromism effect has a positive influence on the tpa response of the nitryl compounds due to larger polarization of the nitro moiety. we have shed light on the linear relationship between the first hyperpolarizability and delta(max). these hbc derivatives hold potential as high-performance nonlinear optical materials.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000309141500011
公开日期	2013-06-30
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/48455]
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	Liu XT,Guo JF,Ren AM,et al. Nonlinear optical properties for a class of hexa-peri-hexabenzocoronene chromophores: a computational investigation[J]. dalton transactions,2012,41(40):12416-12427.
APA	Liu XT,Guo JF,Ren AM,Huang S,&Feng JK.(2012).Nonlinear optical properties for a class of hexa-peri-hexabenzocoronene chromophores: a computational investigation.dalton transactions,41(40),12416-12427.
MLA	Liu XT,et al."Nonlinear optical properties for a class of hexa-peri-hexabenzocoronene chromophores: a computational investigation".dalton transactions 41.40(2012):12416-12427.