Low dipole moment large β electrooptic chromophores based on exocyclic double bond conjugated bridge  

Low dipole moment large electrooptic chromophores based on exocyclic double bond conjugated bridge

作　　者：WANG Peng, LI Shaojun & YE ChengCenter for Molecular Science, Organic Solids Laboratory, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China 

出　　处：《Chinese Science Bulletin》2001年第18期1517-1522,共6页

基　　金：This work was supported by the National Natural Science Foundation of China (Grant Nos. 59790050, 29704009 and 59973024).

摘　　要：Novel low dipole moment (μ) and large first hyperpolarizability (β) electrooptic chromophores have been designed based on the special characteristic of reversed dipole moment in the excited state of exocyclic double bond (ECDB) conjugated bridge by the optimization of the substituted method, and their electronic and second-order nonlinear optical properties have been theoretically investigated by employing the AM1/FF and ZINDO/S-CI approaches. By extending the conjugation length and optimizing the donor/acceptor strength, the oscillator strength of the excited transition that contributes to the molecular nonlinearity can be further enhanced. The designed chromophores possess a larger figure of merit (FOM) than that of 4-N,N-dimethylamino-4’-nitrostilbene (DANS), and lower (5 D) ground state dipole moment.Novel low dipole moment (μ) and large first hyperpolarizability (β) electrooptic chromophores have been designed based on the special characteristic of reversed dipole moment in the excited stateNovel low dipole moment (μ) and large first hyperpolarizability (β) electrooptic chromophores have been designed based on the special characteristic of reversed dipole moment in the excited state of exocyclic double bond (ECDB) conjugated bridge by the optimization of the substituted method, and their electronic and second-order nonlinear optical properties have been theoretically investigated by employing the AM1/FF and ZINDO/S-CI approaches. By extending the conjugation length and optimizing the donor/acceptor strength, the oscillator strength of the excited transition that contributes to the molecular nonlinearity can be further enhanced. The designed chromophores possess a larger figure of merit (FOM) than that of 4-N,N-dimethylamino-4'-nitrostilbene (DANS), and lower (5 D) ground state dipole moment.

关 键 词：AM1/FF ZINDO/S-CI molecular design DIPOLE MOMENT (μ) first HYPERPOLARIZABILITY (β) exocyclic double bond. 

分 类 号：O621[理学—有机化学]