Theoretical Study on Perylene Tetracarboxylic Derivatives with Large Two-Photon Absorption Cross-section

Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (1): 15-22. Previous Articles Next Articles

Original Articles

具有大的双光子吸收截面的四羧酸二萘嵌苯衍生物的理论研究

赵杨任爱民张祥标封继康

吉林大学理论化学研究所吉林大学理论化学研究所吉林大学理论化学研究所

投稿日期:2007-05-18 修回日期:2007-08-27 发布日期:2008-01-14
通讯作者: 任爱民

Theoretical Study on Perylene Tetracarboxylic Derivatives with Large Two-Photon Absorption Cross-section

ZHAO Yang¹ REN Ai-Min*^,1 ZHANG Xiang-Biao¹ FENG Ji-Kang*^,1,2

(¹ State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023)
(² College of Chemistry, Jilin University, Changchun 130023)

Received:2007-05-18 Revised:2007-08-27 Published:2008-01-14
Contact: FENG Ji-Kang

Abstract

We have theoretically studied on the geometrical structure, electronic structure, one-photon absorption(OPA) and two-photon absorption(TPA) properties of perylene tetracarboxylic derivatives(PTCDS) by using DFT and ZINDO methods. The investigation indicated that TPA cross-section of PTCDS are mainly determined by their main body (perylene), to decrease the △EH-Lgap (energy gap between HOMO and LUMO) , to increase the energy of HOMO, to increase the strength of donor group on lateral side, to extend the conjugated length and to increase the rigidity of molecular are all efficient way to increase TPA cross-section of PTCDS. Finally, we have designed the two new molecules with bigger TPA cross-section than molecules C refered in the references[22].

Key words: electronic structure, one- and two-photon absorption, two-photon absorption cross-section

Cite this article

ZHAO Yang REN Ai-Min*^,1 ZHANG Xiang-Biao FENG Ji-Kang*^,1,2 . Theoretical Study on Perylene Tetracarboxylic Derivatives with Large Two-Photon Absorption Cross-section[J]. Acta Chimica Sinica, 2008, 66(1): 15-22.

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具有大的双光子吸收截面的四羧酸二萘嵌苯衍生物的理论研究

Theoretical Study on Perylene Tetracarboxylic Derivatives with Large Two-Photon Absorption Cross-section

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