Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative

doi:10.1016/j.vibspec.2007.03.001

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	Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative
	Liao, Qing ; Li, Man-Yu ; Hao, Rui ; Ai, Xi-Cheng ; Zhang, Jian-Ping ; Wang, Yuan
刊名	VIBRATIONAL SPECTROSCOPY
	2007-07-17
卷号	44 期号:2 页码:351-356
关键词	Cyanuric Chloride Derivative Surface-enhanced Raman Scattering (Sers) Density Functional Theory (Dfr)
ISSN号	0924-2031
DOI	10.1016/j.vibspec.2007.03.001
英文摘要	Cyanuric chloride derivatives have recently received increasing interests in chemical and biological applications. Knowledge on their molecular geometries and on their active molecular sites in the corresponding molecular complexes is important. We report the surface-enhanced Raman scattering (SERS) spectrum of 2-(4'-N,N-diethylamino)phenyl-4,6-dichloro-1,3,5-triazine (PDT), a cyanuric chloride derivative that is widely used as functional chromophore and as a starting/intermediate compound in organic synthesis. A full assignment of the Raman and the IR spectra has been made based on the scaled-DFT analyses of the normal vibrational modes. On the basis of the comparative studies on the ordinary Raman spectrum and the SERS spectrum of PDT, we propose that this molecule binds the Au atom, via the N atoms in the triazine and/or the N-14 atom in the C-15-N-14-C-17 moiety, with two anti-parallel orientations with a tilted geometry. (C) 2007 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000248604400019
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/62161]
专题	中国科学院化学研究所
通讯作者	Zhang, Jian-Ping
作者单位	1.Renmin Univ China, Dept Chem, Beijing 100872, Peoples R China 2.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Liao, Qing,Li, Man-Yu,Hao, Rui,et al. Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative[J]. VIBRATIONAL SPECTROSCOPY,2007,44(2):351-356.
APA	Liao, Qing,Li, Man-Yu,Hao, Rui,Ai, Xi-Cheng,Zhang, Jian-Ping,&Wang, Yuan.(2007).Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative.VIBRATIONAL SPECTROSCOPY,44(2),351-356.
MLA	Liao, Qing,et al."Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative".VIBRATIONAL SPECTROSCOPY 44.2(2007):351-356.