A theoretical study on a series of polycyclic conjugated hydrocarbons-dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity
文献类型：期刊论文
| 作者 | Yin, Hang1,2; Zheng, Daoyuan1,2; Qiao, Yan3; Chen, Xiaofang1 |
| 刊名 | JOURNAL OF MATERIALS CHEMISTRY C
 |
| 出版日期 | 2019-06-14 |
| 卷号 | 7期号:22页码:6721-6727 |
| ISSN号 | 2050-7526 |
| DOI | 10.1039/c9tc01660k |
| 通讯作者 | Chen, Xiaofang(xf.chen@sdu.edu.cn) |
| 英文摘要 | A series of cyclobutadienoid (CBD)-containing polycyclic conjugated hydrocarbons (PCHs), i. e., dinaphthobenzo[ 1,2: 4,5] dicyclobutadienes (DNBDC1-DNBDC5), have been engineered and constructed theoretically with laddering [N] phenylene cores. In order to be aware of the relationship between aromatic degree and charge transport, we focus on the role of electronic structure, aromatic degree and some essential factors towards charge transport properties, including molecular packing, electronic coupling, charge hopping rate and charge mobility. In terms of the theoretical findings involving DFT and TDDFT methods, the most suitable [N] number in the core has been confirmed to be [N] = 2 or 3 due to the considerable electronic coupling, charge hopping rate and hole mobility of DNBDC2 and DNBDC3. Essentially, we first constructed a multidimensional relationship founded on the targeted [N] number, Eg and aromatic degree for predicting DNBDCs with better charge transport properties. On the basis of our findings, it seems that a scientific theoretical guide is established to study and design novel CBD-PCHs as potential organic field-effect transistor (OFET) materials. |
| WOS关键词 | INDEPENDENT CHEMICAL-SHIFTS ; ORGANIC SEMICONDUCTORS ; QUANTITATIVE PREDICTION ; CARRIER MOBILITY ; BIPHENYLENES ; AROMATICITY ; PACKING ; DESIGN ; NICS ; CONSTRUCTION |
| 资助项目 | Ministry of Science and Technology of China[2017YFA0204800] ; DICP[DMTO201601] ; Science Challenging Program[JCKY2016212A501] ; Basic Research Program of Shandong University[2019GN018] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000471064800024 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; DICP ; DICP ; Science Challenging Program ; Science Challenging Program ; Basic Research Program of Shandong University ; Basic Research Program of Shandong University ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; DICP ; DICP ; Science Challenging Program ; Science Challenging Program ; Basic Research Program of Shandong University ; Basic Research Program of Shandong University ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; DICP ; DICP ; Science Challenging Program ; Science Challenging Program ; Basic Research Program of Shandong University ; Basic Research Program of Shandong University ; Ministry of Science and Technology of China ; Ministry of Science and Technology of China ; DICP ; DICP ; Science Challenging Program ; Science Challenging Program ; Basic Research Program of Shandong University ; Basic Research Program of Shandong University |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/172094]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Chen, Xiaofang |
| 作者单位 | 1.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266237, Shandong, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Zhengzhou Univ, Sch Basic Med Sci, Dept Pathophysiol, Zhengzhou 450001, Henan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yin, Hang,Zheng, Daoyuan,Qiao, Yan,et al. A theoretical study on a series of polycyclic conjugated hydrocarbons-dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity[J]. JOURNAL OF MATERIALS CHEMISTRY C,2019,7(22):6721-6727. |
| APA | Yin, Hang,Zheng, Daoyuan,Qiao, Yan,&Chen, Xiaofang.(2019).A theoretical study on a series of polycyclic conjugated hydrocarbons-dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity.JOURNAL OF MATERIALS CHEMISTRY C,7(22),6721-6727. |
| MLA | Yin, Hang,et al."A theoretical study on a series of polycyclic conjugated hydrocarbons-dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity".JOURNAL OF MATERIALS CHEMISTRY C 7.22(2019):6721-6727. |
入库方式： OAI收割
来源：大连化学物理研究所
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