CAJ | 학술논문

采用密度泛函理论中的 B3LYP 方法，通过计算机模拟，研究了4-硝基苯胂酸合成反应中各物质的结构。在此基础上对反应热力学进行了模拟计算，通过计算，优化了反应物与产物的几何构型与电子分布，并得到了4-硝基苯胂酸合成反应的主副反应焓变、Gibbs 自由能变以及反应平衡常数。模拟计算结果表明，主反应的焓变为-15.0 kJ·mol-1，为放热反应，副反应的焓变为10.0 kJ·mol-1，为吸热反应，主反应的标准Gibbs自由能变为39.7 kJ·mol-1，而副反应的Gibbs自由能为45.2 kJ·mol-1，该反应为不可逆反应。4-硝基苯胂酸合成反应的热力学性质的计算为反应工艺条件的控制和热力学研究提供了理论指导。
채용밀도범함이론중적 B3LYP 방법，통과계산궤모의，연구료4-초기분신산합성반응중각물질적결구。재차기출상대반응열역학진행료모의계산，통과계산，우화료반응물여산물적궤하구형여전자분포，병득도료4-초기분신산합성반응적주부반응함변、Gibbs 자유능변이급반응평형상수。모의계산결과표명，주반응적함변위-15.0 kJ·mol-1，위방열반응，부반응적함변위10.0 kJ·mol-1，위흡열반응，주반응적표준Gibbs자유능변위39.7 kJ·mol-1，이부반응적Gibbs자유능위45.2 kJ·mol-1，해반응위불가역반응。4-초기분신산합성반응적열역학성질적계산위반응공예조건적공제화열역학연구제공료이론지도。
The structures of the reactants and products of synthesis of 4-nitrophenylarsonic acid were studied by using the B3LYP method of density functional theory. Then the structures were optimized by computational analysis. The changes in reaction enthalpy, Gibbs free energy and equilibrium constant for the primary and side reaction were calculated and analyzed with the basic thermodynamic data obtained from vibration frequency analysis. The simulation results show that the primary reaction process is exothermic and irreversible, the enthalpy change is -15.0 kJ·mol-1, the Gibbs free energy change is 39.7 kJ·mol-1. The side reaction process is endothermic and irreversible, the enthalpy change is 10.0 kJ·mol-1, the Gibbs free energy change is 45.2 kJ·mol-1. The computational studies on thermodynamics of 4-nitrophenylarsonic acid synthesis can provide the theoretical guidance to the reaction process condition control.