Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (09): 2515-2522.doi: 10.3866/PKU.WHXB20100843

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Electronic Structures and Spectral Properties of 3-Pyrrolidinobenzanthrone

CHEN Ben, HE Rong, XING LI Ming   

  1. College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, P. R. China
  • Received:2010-03-19 Revised:2010-04-23 Published:2010-09-02
  • Contact: XING LI Ming E-mail:liming@swu.edu.cn
  • Supported by:

    The project was supported by the Natural Science Foundation of Chongqing, China (2009BB6002).

Abstract:

Benzanthrone derivatives show great potential for use as new luminescent, nonlinear optical, and liquid crystalline materials. The geometries of the ground and the first excited states of 3-pyrrolidinobenzanthrone were optimized using quantum chemistry methods and the obtained structural parameters were compared with experimental data. The time-dependent density functional theory (TD-DFT) calculations were performed to estimate the absorption and emission spectra of 3-pyrrolidinobenzanthrone both in gas-phase and in solutions. In addition, the effects of different exchange correlation functionals, basis sets, and solvents on the absorption and emission spectra were analyzed in detail. We found that the strongest absorption and emission bands of 3-pyrrolidinobenzanthrone could be assigned to a charge transfer (CT) state with a ππ*character. The result of the B3LYP functional reproduces the experimental absorption spectrum very well and the MPWK functional accurately predicts the emission energy of the first excited state with an intramolecular charge transfer (ICT) feature. The calculated results indicate that solvent effects do not greatly influence the absorption and emission spectra. The theoretical results are in agreement with experimental observations.

Key words: Density functional theory, Absorption and emission spectrum, Excited state, Intramolecular charge transfer, Solvent effect

MSC2000: 

  • O641