螺芴齐噻吩电子结构和光谱性质的量子化学研究.pdfVIP

Theoretical Study of Electronic Structure and Photophysical Properties of Spirobifluorene Oligothiophenes 1,2 1 1 1* Y.H. Kan , S.Y. Yang , S.X. Wu , Z.M. Su 1 Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, P.R. China 2 Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Teachers College, Huaian 223300, P.R. China Abstract: Electronic structure and photophysical properties of oligothiophene- (9,9’-spirofluorene)-oligothiophene with spiro-linked structure characters have been studies systematically. The conjugated bond relaxation of singly oxidation state and triplet shows that these complexes have obvious trap-barrier-trap form. The lowest excitation transition localized on a single chain and mainly come from fluorene and thiophene branch. This excited state does not possess any charge transfer character. The calculated result of energy difference between singlet and triplet indicates that the energy of the T1 excited state is less affected by change in the conjugation length than the S1 excited state. Keywords: Spirobifluorene, Oligothiophene, Localized density matrix, Density functional theory 1. Intruduction Designing and preparing organic and macromolecular photoelectric materials and devices have gained more and more attentions in the field of searching for novel photoelectric materials and devices.[1,2] The unique spirobifluorene structural feature not only minimizes the parallel aggregation in