CAJ | 학술논문

用B3LYP理论研究了大气中F与硝酰氯（ClNO2）及顺/反亚硝酸氯（ClONO）分子反应的机理。在6-311++G**的基组水平上，优化得到了反应物、过渡态、中间体和产物的几何构型，通过振动分析对过渡态和中间体构型进行确认。计算结果表明：F与ClONO分子的反应有三种不同的反应机制，而对ClNO2分子的进攻有两种不同的反应方式。其中F与cis-ClONO发生的直接Cl提取反应是主反应通道，产物P1(NO2+ClF)为主要产物。
용B3LYP이론연구료대기중F여초선록（ClNO2）급순/반아초산록（ClONO）분자반응적궤리。재6-311++G**적기조수평상，우화득도료반응물、과도태、중간체화산물적궤하구형，통과진동분석대과도태화중간체구형진행학인。계산결과표명：F여ClONO분자적반응유삼충불동적반응궤제，이대ClNO2분자적진공유량충불동적반응방식。기중F여cis-ClONO발생적직접Cl제취반응시주반응통도，산물P1(NO2+ClF)위주요산물。
The reaction mechanisms of atomic radical F with nitryl chloride and cis- and trans-chlorine nitrite in the atmosphere were investigated with the B3LYP theory. The geometrical parameters and energy of the reactants, transition states, intermediates and the products were optimized at the 6-311++G**basis set. And the intermediates and transition states were detected by the frequency analysis. The calculation results show that the F+ ClONO reaction has three different mechanisms, but atomic radical F attacks on ClNO2 molecular in two different ways. The Cl-abstraction reactions between F and cis-ClONO are main reaction, and consequently the major product is P1 (NO2+ClF).