Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene

	Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene
	Gao XF(高兴发); Gao, XF; Hodgson, JL; Jiang, DE; Zhang, SB; Nagase, S; Miller, GP; Chen, ZF
刊名	ORGANIC LETTERS
	2011
卷号	13 期号:13 页码:3316-3319
通讯作者	[Chen, Zhongfang] Univ Puerto Rico, Dept Chem, San Juan, PR 00931 USA ; [Gao, Xingfa] Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China ; [Hodgson, Jennifer L. ; Miller, Glen P.] Univ New Hampshire, Dept Chem, Durham, NH 03824 USA ; [Hodgson, Jennifer L. ; Miller, Glen P.] Univ New Hampshire, Mat Sci Program, Durham, NH 03824 USA ; [Jiang, De-en] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA ; [Zhang, Shengbai B.] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA ; [Nagase, Shigeru] Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan
英文摘要	The electronic ground states of the recently synthesized stable nonacene derivatives (J. Am. Chem. Soc. 2010, 132, 1261) are open-shell singlets with a polyradical nature instead of closed-shell singlets as originally, assumed, according to the unrestricted broken spin-symmetry density functional theory (UBS-DFT) computations (at B3LYP/6-31G*). It is the bulky protecting groups, not the transfer from the open-shell singlet to closed-shell singlet ground state, that stabilizes these longest characterized acenes. Similar analyses also confirmed the open-shell singlet character of the hexacene and teranthene derivatives.
学科主题	Chemistry
类目[WOS]	Chemistry, Organic
研究领域[WOS]	Chemistry
原文出处	SCI
语种	英语
WOS记录号	WOS:000291920800008
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/239892]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Gao XF,Gao, XF,Hodgson, JL,et al. Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene[J]. ORGANIC LETTERS,2011,13(13):3316-3319.
APA	高兴发.,Gao, XF.,Hodgson, JL.,Jiang, DE.,Zhang, SB.,...&Chen, ZF.(2011).Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene.ORGANIC LETTERS,13(13),3316-3319.
MLA	高兴发,et al."Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene".ORGANIC LETTERS 13.13(2011):3316-3319.