金属离子络合影响羟基自由基氧化降解磺胺甲噁唑反应的理论研究
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- 英文论文题名：The effects of metal ions on the degradation mechanism of sulfamethoxazole initiated by hydroxyl radical:A DFT Study
- 论文作者：盖普 ; 于航 ; 陈景文 ; 罗一
- 英文论文作者：Pu Ge ; Hang Yu ; Jingwen Chen ; Yi Luo ; Faculty of Chemical ; Environmental and Biological Science and Technology ; Dalian University of Technology
- 年：2016
- 作者机构：大连理工大学化工与环境生命学部;
- 论文关键词：五元环磺胺类 ; S-C键裂解 ; 羟基自由基 ; 金属离子 ; 理论计算
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十六分会：环境化学
- 语种：中文
- 分类号：X505;O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十六分会 ; 环境化学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：242k
- 原文格式：D
- 会议级别：全国
摘要
不同金属离子对羟基自由基(·OH)降解磺胺类抗生素反应有不同的影响。我们利用密度泛函理论对Ca~(2+),Mg~(2+),Zn~(2+),Cu~(2+)和Fe3+与磺胺甲恶唑(SMX)络合后对·OH氧化降解SMX中S-C键的影响进行了理论研究。结果表明,Ca~(2+),Mg~(2+)和Zn~(2+)对·OH降解S-C键有促进作用,Fe3+无明显影响,Cu~(2+)有抑制作用。基于该结果,我们进一步从二面角,自然键轨道(NBO),Wiberg键级以及分子轨道理论等方面对不同金属离子的络合影响·OH降解SMX中S-C键反应的原因进行了分析。
Complexation of different metal ions have various effects on the degradation of sulfonamides initiated by ·OH.We utilized DFT method to study the effects of Ca~(2+),Mg~(2+),Zn~(2+),Cu~(2+) and Fe3+ ions on the ·OH-initiated dissociation of S-C bond of sulfamethoxazole(SMX).The results suggest that the complexation of Ca~(2+),Mg~(2+),and Zn~(2+) with SMX leads to an easier S-C bond cleavage while the complexation of Fe3+ has no significant effect and the complexation of Cu~(2+) has an adverse effect on S-C dissociation.Based on these results,we conducted a further analysis of the dihedral angle,natural bond orbital,wiberg bond index and molecular orbital theory to reveal the reason why complexation of different metal ions exerts different effects on the ·OH-initiated S-C bond dissociation of SMX.
Complexation of different metal ions have various effects on the degradation of sulfonamides initiated by ·OH.We utilized DFT method to study the effects of Ca~(2+),Mg~(2+),Zn~(2+),Cu~(2+) and Fe3+ ions on the ·OH-initiated dissociation of S-C bond of sulfamethoxazole(SMX).The results suggest that the complexation of Ca~(2+),Mg~(2+),and Zn~(2+) with SMX leads to an easier S-C bond cleavage while the complexation of Fe3+ has no significant effect and the complexation of Cu~(2+) has an adverse effect on S-C dissociation.Based on these results,we conducted a further analysis of the dihedral angle,natural bond orbital,wiberg bond index and molecular orbital theory to reveal the reason why complexation of different metal ions exerts different effects on the ·OH-initiated S-C bond dissociation of SMX.
引文
[1]Boreen,A.L.;Arnold,W.A.;Kristopher,M.N.Environ.Sci.Technol.2004,38:3933.
[2]Lanhua,H.;Flanders,P.M.;Miller,P.L.Water.Res.2007,41:2612.
[3]焦晓微,赵丹,罗一,等.安全与环境学报,2013,02:40.
[2]Lanhua,H.;Flanders,P.M.;Miller,P.L.Water.Res.2007,41:2612.
[3]焦晓微,赵丹,罗一,等.安全与环境学报,2013,02:40.