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Theoretical study of spectroscopic properties of dimethoxy-p-phenylene-ethynylene oligomers: Planarization of the conjugated backbone
Li, Na; Jia, Ke; Wang, Sufan; Xia, Andong
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2007-09-27
DOI10.1021/jp074013b
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
关键词[WOS]PHOTOPHYSICAL PROPERTIES ; SINGLE-MOLECULE ; ENERGY-TRANSFER ; EXCITED-STATES ; POLYMERS ; WIRES ; OLIGO(P-PHENYLENEETHYNYLENE)S ; NANORIBBONS ; ASSEMBLIES ; ABSORPTION
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.
语种英语
WOS记录号WOS:000249655600029
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被引频次:39[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140633
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
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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.
APA Li, Na,Jia, Ke,Wang, Sufan,&Xia, Andong.(2007).Theoretical study of spectroscopic properties of dimethoxy-p-phenylene-ethynylene oligomers: Planarization of the conjugated backbone.JOURNAL OF PHYSICAL CHEMISTRY A,111(38),9393-9398.
MLA Li, Na,et al."Theoretical study of spectroscopic properties of dimethoxy-p-phenylene-ethynylene oligomers: Planarization of the conjugated backbone".JOURNAL OF PHYSICAL CHEMISTRY A 111.38(2007):9393-9398.
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