Theoretical Chemistry Accounts

, Volume 127, Issue 5–6, pp 587–594 | Cite as

Theoretical investigations of the charge transfer properties of anthracene derivatives

  • Ahmad Irfan
  • Jingping ZhangEmail author
  • Yingfei Chang
Regular Article


The simulated structure of 9,10-bis(methylthio)anthracene (1) has been compared with experimental parameters, then by applying the same methodology crystal structures of designed derivatives 9,10-bis(trifluoromethylthio)anthracene (2), 9,10-bis(methylselleno)anthracene (3) and 9,10-bis(trifluoromethylselleno)anthracene (4) have been simulated. By employing a diabatic model and a first-principle direct method, we have investigated carrier transport properties. The reorganization energies have been computed at the DFT (B3LYP/6-31G*) level. The transfer integrals have been calculated for a wide variety of nearest-neighbor charge transfer pathways. The reorganization energies and transfer integrals showed that 1, 3, and 4 would be good both for hole and electron transport and 2 hole transfer material. The 2 and 4 derivatives would enhance the photostability as well.

Graphical abstract


OFET Reorganization energy Transfer integrals DFT Anthracene derivatives 



Financial supports from the NSFC (No.50873020; 20773022), NCET-06-0321, and NENU-STB07007 are gratefully acknowledged. A. Irfan acknowledges the financial support from China Scholarship Council and Ministry of Education (MOE), Pakistan.

Supplementary material

214_2010_752_MOESM1_ESM.pdf (1.7 mb)
Supplementary material 1 (PDF 1777 kb). Structural parameters of 9,10-bis(methylthio)anthracene (1), geometries, predicted crystal structures of 1, 2, 3,and 4


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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Faculty of ChemistryNortheast Normal UniversityChangchunChina

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