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

doi:10.1039/c9tc01660k

	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, Hang 1,2; Zheng, Daoyuan 1,2; Qiao, Yan 3; Chen, Xiaofang 1
刊名	JOURNAL OF MATERIALS CHEMISTRY C
	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.
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关键词	INDEPENDENT CHEMICAL-SHIFTS ; ORGANIC SEMICONDUCTORS ; QUANTITATIVE PREDICTION ; CARRIER MOBILITY ; BIPHENYLENES ; AROMATICITY ; PACKING ; DESIGN ; NICS ; CONSTRUCTION
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000471064800024
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
内容类型	期刊论文
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.