The reaction of terbacil with OH radical is studied by using electronic structure calculations. The reaction of terbacil with OH radical is found to proceed by H-atom abstraction, Cl-atom abstraction and OH addition reactions.The initially formed alkyl radical will undergo atmospheric transformation in the presence of molecular oxygen leading to the formation of peroxy radical. The reaction of peroxy radical with other atmospheric oxidants, such as HO₂ and NO radicals is studied. The rate constant is calculated for the H-atom abstraction reactions over the temperature range of 200 to 1000 K. The results obtained from electronic structure calculations and kinetic study show that the H-atom abstraction reaction is more favorable. The calculated lifetime of terbacil is 24 hours in normal atmospheric OH concentration. The rate constant calculated for H-atom abstraction reactions is 6x10^-12, 4.4x10^-12 and 3.2x10^-12 cm³molecule^-1s^-1, respectively which is in agreement with the previous literature value of 1.9x10^-12 cm³molecule^-1s^-1.

通过电子结构计算研究了terbacil与OH自由基的反应。特巴西酯与OH自由基的反应通过H原子抽象，Cl原子抽象和OH加成反应进行。最初形成的烷基在分子氧的存在下将经历大气转化，从而导致过氧自由基的形成。过氧自由基与其他大气氧化剂如HO _2的反应没有自由基的研究。计算了200至1000 K范围内H原子抽象反应的速率常数。从电子结构计算和动力学研究获得的结果表明，H原子抽象反应更为有利。在正常大气OH浓度下，计算出来的Terbacil寿命为24小时。为H-原子夺取反应计算的速率常数是6×10 ^-12，4.4x10 ^-12和3.2×10 ^-12厘米³分子^-1小号^-1，分别其与的1.9×10先前的文献值一致^-12厘米³分子^-1 s ^-1。