Vibrational spectroscopic investigation and DFT studies on 2,2 ',4,4 '-tetrabromodiphenyl ether

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境化学与生态毒理学国家重点实验室

	Vibrational spectroscopic investigation and DFT studies on 2,2 ',4,4 '-tetrabromodiphenyl ether
	Qiu, Shanshan; Liu, Lei; Jin, Xin; Zhang, Aiqian; Wu, Ke; Wang, Liansheng
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2010-10-15
卷号	77 期号:3 页码:572-578
关键词	2 Density functional theory Quantum theory of atoms in molecules IR Raman Vibrational assignment 2 ' 4 4 '-tetrabromodiphenyl ether
中文摘要	In the present work, the infrared (IR) and Raman spectra of 2,2',4,4'-tetrabromodiphenyl ether have been measured in the ranges of 400-4000 cm(-1) and 100-4000 cm(-1). The geometry optimized by the density functional theory Becke-3-Lee-Yang-Parr (B3LYP) method with the 6-31G(d) basis set was in good agreement with the experimental data of analogues. The results have shown that the dihedral angle of biphenyl ether significantly increases with the addition of bromine substitution. The vibrational frequencies were evaluated by the B3LYP method in conjunction with basis sets of 6-31G(d), 6-31G(2df,p), 6-311+G(d,p), 6-311G+(2df,p), and 6-311++G(d,p), separately. The scaled frequencies resulted in excellent agreement with the observed spectral patterns. The correlation analysis and statistical comparisons indicated that the basis sets larger than 6-31G(d) resulted in no significant improvement in the accuracy of the vibration frequencies. The detailed assignments were performed according to the calculated results for B3LYP/6-31G(d) and then compared with those from a previous study on 4,4'-dibromodiphenyl ether. The absence of coupling of C-O stretching and adjacent C-H in-plane deformation indicated a strongsteric effect owing to the ortho bromine atoms in the title compound. Moreover, the quantum theory of atoms in molecules (QTAIM) and the Moller-Plesset second-order perturbation (MP2) method are applied to exclude the possible formation of intramolecular non-covalent interactions such as Br ... Br and C-H ... Br. (C) 2010 Elsevier B.V. All rights reserved.
WOS记录号	WOS:000282672100003
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/21171]
专题	生态环境研究中心_环境化学与生态毒理学国家重点实验室
推荐引用方式 GB/T 7714	Qiu, Shanshan,Liu, Lei,Jin, Xin,et al. Vibrational spectroscopic investigation and DFT studies on 2,2 ',4,4 '-tetrabromodiphenyl ether[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2010,77(3):572-578.
APA	Qiu, Shanshan,Liu, Lei,Jin, Xin,Zhang, Aiqian,Wu, Ke,&Wang, Liansheng.(2010).Vibrational spectroscopic investigation and DFT studies on 2,2 ',4,4 '-tetrabromodiphenyl ether.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,77(3),572-578.
MLA	Qiu, Shanshan,et al."Vibrational spectroscopic investigation and DFT studies on 2,2 ',4,4 '-tetrabromodiphenyl ether".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 77.3(2010):572-578.