Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (12): 2543-2550.doi: 10.3866/PKU.WHXB201310232

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Nonlinear Optical Properties of Green Fluorescent Protein Chromophore Coupled Diradicals

YU Hai-Ling1, ZHANG Meng-Ying2, HONG Bo1, CHENG Zhi Qiang1, WANG Jiao2, TIAN Dong-Mei2, QIU Yong-Qing2   

  1. 1 College of Resources and Environmental Science, Jinlin Agricultural University, Changchun 130118, P. R. China;
    2 Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • Received:2013-07-29 Revised:2013-10-23 Online:2013-11-28 Published:2013-11-28
  • Contact: QIU Yong-Qing E-mail:qiuyq466@nenu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21173035).

Abstract:

The geometries, polarizabilities (αs), and first hyperpolarizabilities (βtot) of a series of green fluorescent protein chromophore coupled diradicals and their corresponding optical isomers were investigated using density functional theory (DFT). The results show that the introductions of the electron donor/acceptor significantly enhance the polarizabilities and have a different influence on the first hyperpolarizabilities. For trans isomers, the βtot values of the studied compounds increase with increasing strength of the electron-withdrawing ability of the substituent, whereas the βtot values decrease significantly with increasing strength of the electron-donating ability of the substituent. For cis isomers, the trends in the changes in the βtot values are the opposite of those for trans isomers on introduction of a donor/acceptor. Significantly, photoisomerization can lead to the different βtot values. The βtot values of cis isomers are smaller than those of trans isomers when electron acceptors are introduced. For example, the βtot value of the cis isomer with the strongest electron acceptor, i.e., ―NO2, is about 1/6 that of the corresponding trans isomer. However, the βtot values of trans isomers are smaller than those of cis isomers when electron donors are introduced. For example, the βtot value of the trans isomer with the strongest electron donor, i.e., ―NH2, is about six times smaller than that of the corresponding cis isomer. As a result, photoisomerization can modulate the molecular nonlinear optical (NLO) responses effectively.

Key words: Diradical, Non linear optical property, Photoisomerization, Switch, Density functional theory

MSC2000: 

  • O641