DICP OpenIR
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
Yin, Hang1,2; Zheng, Daoyuan1,2; Qiao, Yan3; Chen, Xiaofang1
Corresponding AuthorChen, Xiaofang(xf.chen@sdu.edu.cn)
Source PublicationJOURNAL OF MATERIALS CHEMISTRY C
2019-06-14
ISSN2050-7526
DOI10.1039/c9tc01660k
Volume7Issue:22Pages:6721-6727
Funding ProjectMinistry of Science and Technology of China[2017YFA0204800] ; DICP[DMTO201601] ; Science Challenging Program[JCKY2016212A501] ; Basic Research Program of Shandong University[2019GN018]
Funding OrganizationMinistry 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
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied
WOS Research AreaMaterials Science ; Physics
WOS KeywordINDEPENDENT CHEMICAL-SHIFTS ; ORGANIC SEMICONDUCTORS ; QUANTITATIVE PREDICTION ; CARRIER MOBILITY ; BIPHENYLENES ; AROMATICITY ; PACKING ; DESIGN ; NICS ; CONSTRUCTION
AbstractA 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.
Language英语
Funding OrganizationMinistry 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
WOS IDWOS:000471064800024
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/172095
Collection中国科学院大连化学物理研究所
Corresponding AuthorChen, Xiaofang
Affiliation1.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
Recommended Citation
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.
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