杂桥杂芴类材料光电性能的理论研究
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- 英文论文题名：The theoretical investigations on optoelectronic properties for hetero-atom bridged hetero-fluorene materials
- 论文作者：郑超 ; 陈婷 ; 陈润锋 ; 黄维
- 英文论文作者：Chao Zheng ; Ting Chen ; Runfeng Chen ; Wei Huang ; IAM ; Nanjing University of Posts & Telecommunications
- 年：2016
- 作者机构：南京邮电大学材料科学与工程学院;
- 论文关键词：杂桥杂芴 ; 光电性能 ; 理论研究
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O621
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：137k
- 原文格式：D
- 会议级别：全国
摘要
聚芴和含芴材料具有良好的电子和光学、热学和化学稳定性、以及易加工性等性质[1-6]。在桥联芴的两个桥联位置上引入杂原子,不仅可以保持分子的共轭,有利于轨道杂化和重叠,还可以形成刚性、张力、结构扭曲程度更大的分子,继而对分子的电子结构、光物理性质产生更大的影响。与单边桥联的杂芴(XF)相比,杂桥杂芴分子(BXF)平面的刚性提高,张力增大,分子结构骨架可能发生扭曲,合成难度和成本都较大,相关报道较少。本文对不同主族的杂原子(C、Si、Ge、N、P、As、O、S、Se等)桥联杂芴的结构、光物理性质进行量子化学理论模拟。另外,我们还对杂桥杂芴和杂芴的光电性质进行了对比,进一步总结杂原子双边桥联可以实现哪些光电性能的调控,以期对材料合成和筛选提供指导和预测。
Hetero-atom introduced in fluorine molecules as bridge atoms can adjust the electronic and conjugated structure effectively and develop the optoelectronic properties significantly.Theoretical and experimental investigations on the hetero-fluorenes have been well done, but the research on bridged hetero-fluorenes is seldom reported until now, possibly because of the high costs and difficulties in synthesis.Compared with hetero-fluorenes(XF), hetero-atom bridged hetero-fluorenes(BXF) have more rigidity and tension in molecular backbones, and distort deformation also.It is necessary to systematically analyze the structures and photophysical properties of bridged hetero-fluorenes with different hetero-atoms from different main groups introduced, including C, Si, Ge, N, P, As, O, S, Se atoms and et al., by theoretical quantum calculations.After comparison with hetero-fluorenes, new promising and potential bridged hetero-fluorenes should be predicted, and further improvement on optoelectronic properties can be regulated and controlled.
Hetero-atom introduced in fluorine molecules as bridge atoms can adjust the electronic and conjugated structure effectively and develop the optoelectronic properties significantly.Theoretical and experimental investigations on the hetero-fluorenes have been well done, but the research on bridged hetero-fluorenes is seldom reported until now, possibly because of the high costs and difficulties in synthesis.Compared with hetero-fluorenes(XF), hetero-atom bridged hetero-fluorenes(BXF) have more rigidity and tension in molecular backbones, and distort deformation also.It is necessary to systematically analyze the structures and photophysical properties of bridged hetero-fluorenes with different hetero-atoms from different main groups introduced, including C, Si, Ge, N, P, As, O, S, Se atoms and et al., by theoretical quantum calculations.After comparison with hetero-fluorenes, new promising and potential bridged hetero-fluorenes should be predicted, and further improvement on optoelectronic properties can be regulated and controlled.
引文
[1]Anthony J.E.,Chem.Rev.2006,106(12):5028-5048.
[2]Ren Y.;Baumgartner T.,J.Am.Chem.Soc.2011,133(5):1328-1340.
[3]Kimura T.;Izumi Y.;Furukawa N.et al.,Heteroatom Chem.1996,7(2):143-147.
[4]Chen R.;Wang Y.;Chen T.et al.,The Journal of Physical Chemistry B 2015,119(2):583-591.
[5]Chen R.;Zheng C.;Fan Q.et al.,J.Comput.Chem.2007,28(13):2091-2101.
[2]Ren Y.;Baumgartner T.,J.Am.Chem.Soc.2011,133(5):1328-1340.
[3]Kimura T.;Izumi Y.;Furukawa N.et al.,Heteroatom Chem.1996,7(2):143-147.
[4]Chen R.;Wang Y.;Chen T.et al.,The Journal of Physical Chemistry B 2015,119(2):583-591.
[5]Chen R.;Zheng C.;Fan Q.et al.,J.Comput.Chem.2007,28(13):2091-2101.