Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境水质学国家重点实验室

	Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds
	Chen, Bingya; Zhang, Chenyang; Zhao, Yanmei; Wang, Dongsheng; Korshin, Gregory, V; Ni, Jinren; Yan, Mingquan
刊名	WATER RESEARCH
	2020-10-15
卷号	185 页码:1-12
关键词	Chlorination Differential absorbance spectra Disinfection byproducts Electronic transition Natural organic matter Frontier molecular orbital theory
ISSN号	0043-1354
英文摘要	This study compared chlorination-induced changes of the properties of natural organic matter (NOM) represented by standard humic substances and NOM present in pristine and anthropogenically-affect reservoirs, rivers, groundwater and seawater. The chlorination-induced changes of NOM properties were quantified using the differential absorbance spectra (DAS) which were processed via numeric deconvolution. Six Gaussian bands were found to comprise the DAS of all examined waters. These bands (denoted as A0, A1, A2, A3, A4 and A5, respectively) have maxima located at ca. 200, 240, 276, 316, 385 and 547 nm. The bands A1-A4 were observed in the DAS of representative model chlorinated compounds. Quantum chemical (QC) calculations were carried out to examine the intrinsic nature of these bands and electronic transitions associated with them. QC data demonstrate that bands A1 and A2 are present in almost all aromatic organic species, A3 is likely to be associated with acetophenone- and/or styrene-like groups. A4 can be attributed to the engagement of m-hydroxyaromatic and flavone-type groups typical for the polyphenolic moiety in NOM and known to be the key precursors of disinfection by-product (DBP) formation. Thus, the intensity of band A4 is predicted to be an especially strong predictor of DBP formation. (C) 2020 Elsevier Ltd. All rights reserved.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/44953]
专题	生态环境研究中心_环境水质学国家重点实验室
推荐引用方式 GB/T 7714	Chen, Bingya,Zhang, Chenyang,Zhao, Yanmei,et al. Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds[J]. WATER RESEARCH,2020,185:1-12.
APA	Chen, Bingya.,Zhang, Chenyang.,Zhao, Yanmei.,Wang, Dongsheng.,Korshin, Gregory, V.,...&Yan, Mingquan.(2020).Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds.WATER RESEARCH,185,1-12.
MLA	Chen, Bingya,et al."Interpreting main features of the differential absorbance spectra of chlorinated natural organic matter: Comparison of the experimental and theoretical spectra of model compounds".WATER RESEARCH 185(2020):1-12.