A quantum-chemical study on charge transport properties of triphenylene discotic crystals substituted with ester or amide functional groups

作者：Sun Ding Guang^*; Ding Fu Jiang; Zhao Ke Qing

来源：Acta Chimica Sinica, 2008, 66(7): 738-744.

• triphenylene
• discotic liquid crystal
• charge transfer reaction
• semiclassical Marcus theory
• quantum chemical calculation

The relative charge transfer rates of symmetrical and asymmetrical triphenylene discotic liquid crystals with two different kinds of peripheral chains, C18H6(OC2H5)(3)(OCH2CONHCH3)(3) and C18H6(OC2H5)(3)(OCH2COOCH3)(3), were estimated on the basis of semiclassical Marcus theory. The results showed that the asymmetrical compounds had bigger charge transfer integrals and higher charge transfer rates than symmetrical ones. The reason is that the mass center does not coincide with the geommetrical center for asymmetrical compounds. While one asymmetrical molecule rotating about an axis that goes through the molecular mass center, the geommetrical centers of two asymmetrical molecules will have relative displacement. The relative displacement can probably lead to higher orbital splittings, so leading to higher charge transfer rate. Significant increase in the charge transfer rate was predicted when going from symmetrical triphenylene to asymmetrical one.

• 出版日期2008-4-14
• 单位四川师范大学