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电子给受体复合物中电荷转移吸收光谱和溶剂效应 被引量:5
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作者 易海波 李象远 段晓惠 《化学学报》 SCIE CAS CSCD 北大核心 2004年第6期583-586,共4页
用MP2 / 6 3 1G 方法研究了二氯甲烷溶剂分子与电子给体、受体以及电子给受体复合物间的相互作用 ,结果表明 ,二氯甲烷与电子受体和电子给受体复合物间有弱氢键相互作用 .利用CIS/ 6 3 1++G 方法研究了溶剂与溶质分子间形成氢键对激... 用MP2 / 6 3 1G 方法研究了二氯甲烷溶剂分子与电子给体、受体以及电子给受体复合物间的相互作用 ,结果表明 ,二氯甲烷与电子受体和电子给受体复合物间有弱氢键相互作用 .利用CIS/ 6 3 1++G 方法研究了溶剂与溶质分子间形成氢键对激发态的影响 .自然键电荷分析表明 ,电子给受体复合物的S0 →S1跃迁导致一个电子从电子给体转移到受体 .结合非平衡溶剂化处理和自洽反应场方法研究了溶剂分子与复合物间形成氢键时的电荷转移吸收光谱 . 展开更多
关键词 电子给受体复合物 电荷转移吸收光谱 溶剂极化 激发态 氢键 光谱蓝移 溶剂化能 超分子模型 连续介质模型
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Theoretical and Experimental Study of Photophysical Characteristics between Poly(9,9-dioctylfluorene) and Poly(9,9-dioctylfluorene-co-benzothiadiazole)
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作者 张里荃 王英惠 +4 位作者 隋宁 康智慧 黄田浩 马於光 张汉壮 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第4期387-392,J0001,共7页
The photo-physical characteristics of semiconductor polymer are systematically stud- ied through comparing poly (9,9-dioctylfluorene) (PFO) and poly (9,9-dioctylfluorene-co- benzothiadiazole) (F8BT). The quant... The photo-physical characteristics of semiconductor polymer are systematically stud- ied through comparing poly (9,9-dioctylfluorene) (PFO) and poly (9,9-dioctylfluorene-co- benzothiadiazole) (F8BT). The quantum chemical calculation shows that the introduction of benzothiadiazole unit facilitates the intrachain charge transfer (ICT) and modulates the electronic transition mechanism of polymer. The transient absorption measurement exhibits that intrachain exciton relaxation is dominant in the decay of excited PFO in a monodis- perse system and intrachain exciton interaction could appear at high excitation intensity. In F8BT solution, the ICT state exists and participates in the relaxation of excited state. The relaxation processes of PFO and F8BT in the condensed phase both accelerate and show obvious exciton-exciton annihilation behavior at high excitation intensity. At the same excitation intensity, the mean lifetime of F8BT is longer than that of PFO, which may be assigned to the excellent delocalization of charge. 展开更多
关键词 Conjugated polymer Transient absorption spectroscopy Intrachain chargetransfer
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Investigation on Excited-State Photophysical Characteristics of Low Bandgap Polymer APFO3
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作者 曲丽丽 王英惠 +2 位作者 康智慧 马於光 张汉壮 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第1期109-114,I0004,共7页
The excited state photophysics of low bandgap polymer APFO3 has been investigated in detail. The chemical calculations confirm that the intrachain charge transfer (ICT) may occur after photo-excitation and is mainly... The excited state photophysics of low bandgap polymer APFO3 has been investigated in detail. The chemical calculations confirm that the intrachain charge transfer (ICT) may occur after photo-excitation and is mainly responsible for the first absorption band. The transient absorption results confirm that ICT indeed exists and competes with the vibra-tional relaxation at the same time, when APFO3 is in a monodisperse system. This ICT process would disappear due to the influence of interchain interaction when APFO3 is in the condensed phase, where the exciton decay would be dominant in the relaxation process after photoexcitation. The photoexcitation dynamics of APFO3 film blending with PC61BM are presented, which shows that the exciton may be dissociated completely as the percentage of PC61BM reaches ~50%. Meanwhile, the photovoltaic performance based on blend het-erojunction shows that the increase of photocurrent is little if the percentage of PC61BM exceeds ~50%. Overall, the present study has covered several fundamental processes taking place in the APFO3 polymer. 展开更多
关键词 Conjugated polymer Transient absorption Intrachain charge transfer
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