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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2007-09-27
DOI10.1021/jp074013b
Volume111Issue:38Pages:9393-9398
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPHOTOPHYSICAL PROPERTIES ; SINGLE-MOLECULE ; ENERGY-TRANSFER ; EXCITED-STATES ; POLYMERS ; WIRES ; OLIGO(P-PHENYLENEETHYNYLENE)S ; NANORIBBONS ; ASSEMBLIES ; ABSORPTION
AbstractThe 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.
Language英语
WOS IDWOS:000249655600029
Citation statistics
Cited Times:39[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140633
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
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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