Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes
Peng, Qian1; Niu, Yingli1; Wang, Zhaohui1; Jiang, Yuqian2; Li, Yan1; Liu, Yajun3; Shuai, Zhigang1,2
AbstractThe optical properties of rylenes are extremely interesting because their emission colors can be tuned from blue to near-infrared by simply elongating the chain length. However, for conjugated chains, the dipole-allowed odd-parity 1B(u) excited state often lies above the dipole-forbidden even-parity 2A(g) state as the chain length increases, thus preventing any significant luminescence according to Kasha's rule. We systemically investigated the 1B(u)/2A(g) crossover behaviors with respect to the elongating rylene chain length with various quantum chemistry approaches, such as time-depended density functional theory (TDDFT), complete active space self-consistent field theory (CASSCF/CASPT2), multireference configuration interaction (MRCI)/Zerner's intermediate neglect of diatomic overlap (ZINDO), and MRCI/modified neglect of differential overlap. The calculated results by CASSCF/CASPT2 and MRCI/ZINDO are completely coherent: the optical active 1B(u) state lies below the dark B(3g) or 2A(g) state for perylene and terrylene, which results in strong fluorescence; while a crossover to S(1) = 2A(g) occurs and leads to much weaker fluorescence for quaterrylene. Then we put forward a molecular design rule on how to recover fluorescence for the longer rylenes by introducing heteroatom bridges. Several heteroatom-annulated rylenes are designed theoretically, which are predicted to be strongly emissive in the red and near-infrared ranges. These are further confirmed by theoretical emission spectra as well as radiative and nonradiative decay rate calculations by using the vibration correlation function formalisms we developed earlier coupled with TDDFT. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3549143]
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WOS IDWOS:000287506000042
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Document Type期刊论文
Corresponding AuthorShuai, Zhigang
Affiliation1.Chinese Acad Sci, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
2.Tsinghua Univ, Key Lab Organ OptoElect & Mol Engn, Dept Chem, Beijing 100084, Peoples R China
3.Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China
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Peng, Qian,Niu, Yingli,Wang, Zhaohui,et al. Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(7).
APA Peng, Qian.,Niu, Yingli.,Wang, Zhaohui.,Jiang, Yuqian.,Li, Yan.,...&Shuai, Zhigang.(2011).Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes.JOURNAL OF CHEMICAL PHYSICS,134(7).
MLA Peng, Qian,et al."Theoretical predictions of red and near-infrared strongly emitting X-annulated rylenes".JOURNAL OF CHEMICAL PHYSICS 134.7(2011).
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