Molecular structure of a new chlorinated disinfection by-product in drinking water

被引：7
|
作者：
Gong, HJ
Wang, HQ
You, Z
Zou, HX
Shen, X
机构：
[1] Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resource Reuse, Nanjing 210093, Peoples R China
[2] Nanjing Univ, Ctr Mat Anal, Nanjing 210093, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2005年 / 748卷 / 1-3期
关键词：
crystal structure; disinfection by-products; HRMS; FTIR; H-1; C-13 NMR spectroscopy;
D O I：
10.1016/j.molstruc.2005.03.013
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new found chlorinated disinfection by-product (DBP) in drinking water was isolated and characterized by MS, FTIR, H-1 and C-13 NMR spectroscopy. Single crystal X-ray diffraction method was also carried out to determinate the exact structure of the compound. The crystal is 3 of monoclinic, and space group P2(1)/m with a = 7.8800(16), b = 6.7950(14), c = 8.8350(18) angstrom,beta = 115.02(3)degrees, V= 428.67(15) angstrom(3), Z= 4, De 1.778 g/cm(3), mu = 1.028 mm(-1) and F(OOO) = 228, R = 0.0510 and wR = 0.2205 for 982 unique reflections with 918 observed ones [I > 2 sigma(I)]. The results confirmed the structure of this compound. It was finally identified as 2,2,4-trichloro-5-methoxy-cyclopent-4-ene-1,3-dione (TCMCD). (c) 2005 Published by Elsevier B.V.
引用
收藏
页码：71 / 76
页数：6
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