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题名: Theoretical study of spectroscopic properties of dimethoxy-p-phenylene-ethynylene oligomers: Planarization of the conjugated backbone
作者: Li, Na;  Jia, Ke;  Wang, Sufan;  Xia, Andong
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2007-09-27
DOI: 10.1021/jp074013b
卷: 111, 期:38, 页:9393-9398
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The optical spectra of the dimethoxy-p-phenylene-ethynylene oligomers (up to n = 10) are calculated by DFT and TD-DFT methods. It is found that the conformational rotations around the cylindrical triple-bonded carbon links impact significantly the optical spectrum. The effective conjugation length (ECL) of the oligomer is obtained by extrapolating the HOMO-LUMO gap to infinite chain length with an alternative exponential function. The spectral shift is mainly dependent on the high pi-conjugation segment of oligomers, resulting from the planarization of the backbone. Although the rotational barrier is very low, the calculated results further indicate that rotation about the cylindrical triple bond still interrupts the conjugation of rod-like oligomers to some extent, and leads to an angle-dependent HOMO-LUMO gap. The results are helpful to interpret the conformational-dependent spectroscopic phenomena of p-phenyleneethynylene oligomers and polymers (PPEs) observed in ensemble and single molecule spectroscopy.
关键词[WOS]: PHOTOPHYSICAL PROPERTIES ;  SINGLE-MOLECULE ;  ENERGY-TRANSFER ;  EXCITED-STATES ;  POLYMERS ;  WIRES ;  OLIGO(P-PHENYLENEETHYNYLENE)S ;  NANORIBBONS ;  ASSEMBLIES ;  ABSORPTION
语种: 英语
WOS记录号: WOS:000249655600029
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140633
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Li, Na,Jia, Ke,Wang, Sufan,et al. Theoretical study of spectroscopic properties of dimethoxy-p-phenylene-ethynylene oligomers: Planarization of the conjugated backbone[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(38):9393-9398.
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