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A DFT Study of Disperse Yellow 119 Degradation Mechanism by Hydroxyl Radical Attack
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-12-07 , DOI: 10.1002/slct.201802904 Olaide O. Wahab 1 , Lukman O. Olasunkanmi 2 , Krishna K. Govender 1, 3 , Penny P. Govender 1
ChemistrySelect ( IF 1.9 ) Pub Date : 2018-12-07 , DOI: 10.1002/slct.201802904 Olaide O. Wahab 1 , Lukman O. Olasunkanmi 2 , Krishna K. Govender 1, 3 , Penny P. Govender 1
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Previous experimental studies had proposed two possible mechanisms, that is, N‐N or C‐N bond cleavage, for azo dye degradation. However, the relative feasibility of these mechanisms based on their energetics has not been properly explored. In this work, the mechanisms of azo dye degradation by hydroxyl (•OH) radical were investigated theoretically for disperse yellow 119 (DY119) dye using density functional theory (DFT) method. This was done with the view to provide useful theoretical insights on photodegradation mechanism of azopyridone dyes. The role of hydrogen bonding on the mechanism was investigated, and the possibility of nitrogen evolution during the process was also examined. Potential energy profiles (PEPs) for the two possible mechanisms were predicted at VWN‐BP/DNP level of theory. Local reactivity indices and energy parameters revealed that the C–N bond cleavage mechanism is preferred to the N‐N cleavage for the photodegradation of DY119. Removal of one intramolecular hydrogen bond from DY119 structure enhanced both the C–N and N–N bond cleavages, but with greater effect on C–N. Loss of nitrogen molecule via the C–N bond cleavage was predicted to be highly spontaneous.
中文翻译：
DFT研究羟自由基对分散黄119的降解机理
先前的实验研究提出了两种可能的机制，即N-N或C-N键断裂，用于偶氮染料的降解。然而，这些机制基于其能量学的相对可行性尚未得到适当的探讨。在这项工作中，使用密度泛函理论（DFT）方法从理论上研究了分散黄色119（DY119）染料的偶氮染料被羟基（•OH）自由基降解的机理。这样做是为了为偶氮吡啶酮染料的光降解机理提供有用的理论见解。研究了氢键在该机理上的作用，并研究了氮在该过程中放出的可能性。在VWN-BP / DNP的理论水平上预测了两种可能机理的势能曲线（PEPs）。局部反应性指数和能量参数表明，对于DY119的光降解，C–N键裂解机理优于N–N裂解机理。从DY119结构中除去一个分子内氢键可增强C–N和N–N键的裂解，但对C–N的影响更大。通过C–N键断裂导致的氮分子损失被认为是高度自发的。
更新日期：2018-12-07
中文翻译：
DFT研究羟自由基对分散黄119的降解机理
先前的实验研究提出了两种可能的机制，即N-N或C-N键断裂，用于偶氮染料的降解。然而，这些机制基于其能量学的相对可行性尚未得到适当的探讨。在这项工作中，使用密度泛函理论（DFT）方法从理论上研究了分散黄色119（DY119）染料的偶氮染料被羟基（•OH）自由基降解的机理。这样做是为了为偶氮吡啶酮染料的光降解机理提供有用的理论见解。研究了氢键在该机理上的作用，并研究了氮在该过程中放出的可能性。在VWN-BP / DNP的理论水平上预测了两种可能机理的势能曲线（PEPs）。局部反应性指数和能量参数表明，对于DY119的光降解，C–N键裂解机理优于N–N裂解机理。从DY119结构中除去一个分子内氢键可增强C–N和N–N键的裂解，但对C–N的影响更大。通过C–N键断裂导致的氮分子损失被认为是高度自发的。
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