Protonation Effect on One- and Two-photon Absorption Property of a Newly Synthesized Octupolar Chromophore  

作　　者：Hong-iuan Ding Jie Sun Chuan-kui Wang 

机构地区：[1]College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China

出　　处：《Chinese Journal of Chemical Physics》2012年第6期666-670,I0003,共6页化学物理学报（英文）

摘　　要：The protonation effects on one- and two-photon absorption properties of an octupolar molecule TA with 1,3,5-triazine core and pyrrole electron-donating end-groups have been studied at hybrid density functional theory level. A computational scheme is developed to simulate a proton attached to an atom. The numerical results show that large changes in both one- and two-photon absorption properties are observed when the compound is transformed from neutral to threefold protonated states. When the compound is protonated, more charge transfer states appear and the absorption band has a red-shift. Furthermore, the two-photon absorption cross-section is largely enhanced. The theoretical calculations demonstrate the protonation effect on promoting the intramolecular charge transfer strength. The results present qualitative agreement with the experimental observations. A two-photon absorption switch with the compound TA based on the protonation effect is proposed.

关 键 词：PROTONATION Two-photon absorption Response theory Octupolar chro-mophore 

分 类 号：O626.13[理学—有机化学] O437[理学—化学]