Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N-5 production

doi:10.1039/c8cc10024a

	Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N-5 production
	Zhang, Chaoyang 4; Han, Keli 2; Ren, Guanghua 2,3; Liu, Runze 2,3; Zhou, Panwang 1; Liu, Jianyong 2
刊名	CHEMICAL COMMUNICATIONS
	2019-03-04
卷号	55 期号:18 页码:2628-2631
ISSN号	1359-7345
DOI	10.1039/c8cc10024a
通讯作者	Zhou, Panwang(pwzhou@sdu.edu.cn) ; Liu, Jianyong()
英文摘要	A thorough theoretical exploration of the formation mechanism of arylpentazole (cyclo-N-5), the key precursor of cyclo-N-5(-), has been performed. Three arylpentazene conformers were found as intermediates, and one is crucial for cyclo-N-5 production. By scrutinizing the complete reaction pathways and substituent effects, we propose a potential solution to the enhancement of cyclo-N-5 yield.
资助项目	Science Challenge Project[TZ20180004] ; National Natural Science Foundation of China[21773238]
WOS关键词	PENTAZOLATE ANION ; 1ST GENERATION ; N-DEARYLATION ; STABILITY ; CHEMISTRY ; TETRAZOLE
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000459737100007
资助机构	Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenge Project ; Science Challenge Project ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165972]
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	Zhou, Panwang; Liu, Jianyong
作者单位	1.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266235, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.CAEP, Inst Chem Mat, Mianyang 621900, Sichuan, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Chaoyang,Han, Keli,Ren, Guanghua,et al. Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N-5 production[J]. CHEMICAL COMMUNICATIONS,2019,55(18):2628-2631.
APA	Zhang, Chaoyang,Han, Keli,Ren, Guanghua,Liu, Runze,Zhou, Panwang,&Liu, Jianyong.(2019).Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N-5 production.CHEMICAL COMMUNICATIONS,55(18),2628-2631.
MLA	Zhang, Chaoyang,et al."Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N-5 production".CHEMICAL COMMUNICATIONS 55.18(2019):2628-2631.