Theoretical Study of Resorufin Reduction Mechanism by NaBH4
文献类型：期刊论文
| 作者 | Song,Ping ; Ruan,Mingbo ; Sun,Xiujuan ; Zhang,Yuwei ; Xu,Weilin |
| 刊名 | journal of physical chemistry b
 |
| 出版日期 | 2014 |
| 卷号 | 118期号:34页码:10224-10231 |
| 关键词 | SODIUM-BOROHYDRIDE TRANSITION-STATE SOLVATION DYNAMICS IONS KINETICS HYDRIDES COMPLEX KETONES METAL |
| 通讯作者 | xu,wl |
| 英文摘要 | n the current work, the whole reduction mechanism of resorufin by sodium borohydride (nabh4) has been investigated completely using quantum chemical theory for the first time. the possible pathways for each step were considered as much as possible. the calculated results reveal that the reduction mechanism for resorufin undergoes a nucleophilic addition with bh4-, a synchronous proton abstraction from a carbon (c) atom, a protonation in a nitrogen (n) atom, and then a final hydrolysis process to obtain final reduced product dihydroresorufin. interestingly, it was found that the protonation of n atom could induce a reduced product molecule with a a-type structure rather than a planar one, and the large alteration in geometry will induce different optical properties, such as fluorescent or nonfluorescent. more importantly, countercation na+ and solvation effect of h2o play important roles in reducing the activation energy in elementary steps, and their stabilization effect has been confirmed by nbo analysis. the detailed theoretical investigation for the reduction reaction of resorufin by nabh4 will support some guidance for the similar reduction reaction for organic compounds like aldehydes and ketones. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-10-27 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/57354]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Song,Ping,Ruan,Mingbo,Sun,Xiujuan,et al. Theoretical Study of Resorufin Reduction Mechanism by NaBH4[J]. journal of physical chemistry b,2014,118(34):10224-10231. |
| APA | Song,Ping,Ruan,Mingbo,Sun,Xiujuan,Zhang,Yuwei,&Xu,Weilin.(2014).Theoretical Study of Resorufin Reduction Mechanism by NaBH4.journal of physical chemistry b,118(34),10224-10231. |
| MLA | Song,Ping,et al."Theoretical Study of Resorufin Reduction Mechanism by NaBH4".journal of physical chemistry b 118.34(2014):10224-10231. |
入库方式： OAI收割
来源：长春应用化学研究所
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