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General Chemistry ›› 2015, Vol. 1 ›› Issue (1): 8-14.DOI: 10.21127/yaoyigc20150001

Special Issue: Organic Optoelectronics & Photonics

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Theoretical Study of σ-π Conjugated Semiconductors Based on cis- and trans-Cyclopropane Derivatives

Yuyu Liu†,a, Lei Yang†,a, Xiaofei Zhang,b Jiewei Li,a Linghai Xie,*,a, Mingdong Yi,a Wei Huang*,c   

  1. a Institute of Advanced Materials, Nanjing University of Posts & Telecommunications, Nanjing,
    Jiangsu 210023
    , China
    College of Mathematics and Information Science, Guangxi University, Nanning, Guangxi 530004, China
    c Institute of Advanced Materials, Nanjing Tech University, Nanjing, Jiangsu 211816, China

  • Received:2015-06-22 Accepted:2015-06-26 Online:2015-12-01 Published:2015-11-17
  • Contact: Linghai Xie, Wei Huang


The high strain cyclopropane as σ block model inserted in organic semiconductors to tune the structures and optical properties was investigated by the density functional theory method. The band gaps and absorption peaks of 1,2-disubstituted cyclopropanes were between the corresponding alkanes and olefins. The cis-isomers had higher steric strain between two substituents and lower symmetry than the trans-isomers in ground-state structures. The electronic transitions (S0→S1) were mainly on the aryl parts, which were stronger coherence with surrounding atoms in cis-isomers, while the trans-isomers were on the cyclopropyl. Furthermore, 1,2-disubstituted cyclopropanes (1A, 1B, 2A, 4B) could respond to the charge stimulation, which are potential materials for organic electronics and mechatronics.

Key words: cyclopropane, &sigma, block, density functional theory, structures and optical properties, electronic transition

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