QQ客服 官方微博 反馈留言

	Theoretical study of fluorinated pyridine cations
	Hou, XJ; Huang, MB
刊名	Chinese journal of chemical physics
	2004-04-01
卷号	17期号:2页码:143-148
关键词	Fluorinated pyridine cations Density functional calculation Structure Natural population analysis Ionization potential
ISSN号	1674-0068
通讯作者	Huang, mb(mbguang1@gscas.ac.cn)
英文摘要	Cations of fluorinated pyridines (pentafluoropyridine, 2,6-difluoropyridine, and 2-fluoropyridine) have been studied by using density functional b3lyp method in conjunction with 6-31g(d,p), 6-311g(d,p), 6-31 + g(d,p), and 6-311 + g(d,p) basis sets. b3lyp geometry optimization and frequency analysis calculations indicate that the pentafluoropyridine cation, 2,6-difluoropyridine cation, and 2-fluoropyridine cation have c-2v, c-2v, and c-s structures in the (2)a(2), (2)a(2) and (2)a" ground states, respectively. the calculated geometries of the cations and the parent molecules were compared. the natural population analysis calculations at the b3lyp level with different basis sets were performed on the three cations and the three parent molecules. the isotropic hyperfine coupling constants in the three cations (radicals) were calculated. the vertical and adiabatic ionization potential (vip and aip) values of the pentafluoropyridine, 2,6-difluoropyridine, and 2-fluoropyridine molecules were calculated by using the b3lyp method, and the calculated vip values are in excellent agreement with experiment.
WOS关键词	ASSIGNMENT ; EXCHANGE ; DENSITY
WOS研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000221229500007
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2376792
专题	中国科学院大学
通讯作者	Huang, MB
作者单位	Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Hou, XJ,Huang, MB. Theoretical study of fluorinated pyridine cations[J]. Chinese journal of chemical physics,2004,17(2):143-148.
APA	Hou, XJ,&Huang, MB.(2004).Theoretical study of fluorinated pyridine cations.Chinese journal of chemical physics,17(2),143-148.
MLA	Hou, XJ,et al."Theoretical study of fluorinated pyridine cations".Chinese journal of chemical physics 17.2(2004):143-148.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。