二苯多烯分子的光物理性质与共轭长度的关系  

Effect of Polyene Chain Length on the Photophysical Properties in Diphenpolyenes

作　　者：彭谦[1] 牛英利[1] 帅志刚[1,2] 

机构地区：[1]中国科学院化学研究所,北京100190 [2]清华大学化学系,北京100084

出　　处：《高等学校化学学报》2008年第12期2435-2439,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学杰出青年基金(批准号:10425420);国家基金重点项目(批准号:20433070)资助

摘　　要：应用无辐射跃迁理论,结合密度泛函理论,研究了共轭多烯体系光物理性质随共轭长度变化的规律.结果表明,辐射跃迁速率与共轭长度几乎无关,但无辐射跃迁速率随链长而增加.这是因为当共轭链增长时,振子强度增加,跃迁能减小,从而对辐射跃迁速率相抵消,而在无辐射跃迁过程中,能隙规则起到主导作用.By employing our nonradiative decay rate process coupled with time-dependent Density functional theory（DFT）calculations,we investigate theoretically the conjugation length effects on both the radiative and the non-radiative decay rates for diphenyl-polyenes.We find that the radiative transition rate constants hardly vary with the chain length because of the trade-off between the reduction of energy gap and the enhancement of oscillator strengths,but the non-radiative transition rate increases steadily indicating that the energy gap law governs.

关 键 词：二苯多烯烃 电子结构计算 共轭长度 光物理性质 无辐射跃迁速率 

分 类 号：O641[理学—物理化学]