量子电子学报, 2013, 30 (6): 658, 网络出版: 2013-12-04
异戊二烯与OH自由基反应机理及其振动光谱研究
Reaction mechanism and vibrational spectroscopy of OH-initiated isoprene photooxidation
光谱学 振动光谱 量子化学 异戊二烯 生物源挥发性有机污染物 spectroscopy vibrational spectroscopy quantum chemistry isoprene biogenic volatile organic compounds
摘要
采用红外傅里叶变换光谱仪测量了异戊二烯与羟基反应产物的红外光谱,并结合量子化 学理论密度泛函方法对异戊二烯与羟基自由基的反应机理进行了理论研究。使用密度泛 函B3LYP/6-31G(d,p)方法计算了异戊二烯羟基加成反应中每个反应物和产物的频率, 实验与理论结果符合的很好。研究发现了破坏羟基进攻异戊二烯的反应通道,并从 机理上探讨了阻断该关键反应通道的方法。
Abstract
Fourier transform infrared spectroscopy (FTIR) was used to measure the spectroscopic information of isoprene. Using Gaussian 03 program under density functional theory (DFT), the reaction mechanism of OH- isoprene adducts were studies with abinitio methods at the B3LYP/6-31G(d,p) level of theory for optimized geomethies and frequency calculations. Results show that the experimental results agreed well with the theoretical values. The pathways involved in the reaction between OH- and isoprene were found and the methods to block this key reaction pathway in principle were discussed.
刘宪云, 钱忠健, 王旭东, 王振亚, 张为俊. 异戊二烯与OH自由基反应机理及其振动光谱研究[J]. 量子电子学报, 2013, 30(6): 658. LIU Xian-yun, QIAN Zhong-jian, WANG Xu-dong, WANG Zhen-ya, ZHANG Wei-jun. Reaction mechanism and vibrational spectroscopy of OH-initiated isoprene photooxidation[J]. Chinese Journal of Quantum Electronics, 2013, 30(6): 658.