Excited States and Photodebromination of Selected Polybrominated   Diphenyl Ethers: Computational and Quantitative Structure-Property   Relationship Studies

doi:10.3390/ijms16011160

CORC > 北京大学 > 化学与分子工程学院

	Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure-Property Relationship Studies
	Luo, Jin ; Hu, Jiwei ; Wei, Xionghui ; Li, Lingyun ; Huang, Xianfei
刊名	international journal of molecular sciences
	2015
关键词	Polybrominateddiphenyl ethers theoretical study excited states photodebromination quantitative structure-property relationship artificial neural network BROMINATED FLAME RETARDANTS POLYCHLORINATED-BIPHENYLS DECABROMODIPHENYL ETHER PHOTOCHEMICAL DEGRADATION PHOTOLYTIC DEBROMINATION REDUCTIVE DEBROMINATION ULTRAVIOLET-IRRADIATION HYDROXYLATED PBDES QUANTUM YIELDS NEURAL-NETWORK
DOI	10.3390/ijms16011160
英文摘要	This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a pi-sigma* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C-Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR), principal component analysis-multiple linear regression analysis (PCA-MLR), and back propagation artificial neural network (BP-ANN) approaches were employed for a quantitative structure-property relationship (QSPR) study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV) and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination.; Biochemistry & Molecular Biology; Chemistry, Multidisciplinary; SCI(E); PubMed; 0; ARTICLE; luojin@gznu.edu.cn; jiweihu@yahoo.com; xhwei@pku.edu.cn; lingyunli1989@126.com; hxfswjs@gznu.edu.cn; 1; 1160-1178; 16
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/341698]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Luo, Jin,Hu, Jiwei,Wei, Xionghui,et al. Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure-Property Relationship Studies[J]. international journal of molecular sciences,2015.
APA	Luo, Jin,Hu, Jiwei,Wei, Xionghui,Li, Lingyun,&Huang, Xianfei.(2015).Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure-Property Relationship Studies.international journal of molecular sciences.
MLA	Luo, Jin,et al."Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure-Property Relationship Studies".international journal of molecular sciences (2015).