Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (04): 289-91.doi: 10.3866/PKU.WHXB20020401

• Communication •     Next Articles

Crystal Structure Prediction of a New BEDTTTF Charge Transfer Salt

Guo Sen-Li;Hou Ting-Jun;Xu Xiao-Jie;Zhang Bin;Zhu Dao-Ben   

  1. College of Chemistry and Molecular Engineering,Peking University,Beijing　100871;Organic Solids Laboratory,Institute of Chemistry,Chinese Academy of Sciences,Beijing　100080
  • Received:2001-12-24 Revised:2002-01-07 Published:2002-04-15
  • Contact: Xu Xiao-Jie E-mail:xiaojxu@chem.pku.edu.cn

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Abstract: The crystal structure of a new charge transfer salt,(ET)2FeCl4 has been predicted by molecular mechanics.Unit crystal electron energies of charge transfer salts of (ET)2FeCl4 family are calculated using density functional theory (DFT).Rationality of the crystal structure is explained by comparing with other two similar charge transfer salts in crystal structure and electron energy.

Key words: BEDT-TTF charge transfer salt, Molecular mechanics, Density functional theory