Theoretical study on the reaction mechanism of (CH3)3CO(.) radical with NO

摘要

［1］Sun, Z., Zheng, S. J., Wang, J. et al., First experimental observation on different ionic states of the tert-butoxy [(CH3)3CO' ] radical, Chem. Eur. J., 2001, 7(14): 2995-2999.［2］Wang, J., Sun, Z., Zhu, X. J. et al., First experimental observation on different ionic states of the CH3CH2O radical: a HeI photoelectron spectrum of the ethoxy CH3CH2O radical, Chem. Phys. Lett.,2001, 340: 98-102.［3］Zhu, X. J., Ge, M. F., Wang, J. et al., First experimental observation on different ionic states of both methylthio (CH3S') and methoxy (CH3O') radicals, Angew. Chem. Int. Ed., 2000, 39(11):1940-1943.［4］Ramond, T. M., Davico, G. E., Schwartz, R. L. et al., Vibronic structure of alkoxy radicals via photoelectron spectroscopy, J.Chem. Phys., 1999, 112: 1158-1169.［5］Blitz, M., Pilling, M. J., Robertson, S. H. et al., Direct studies on the decomposition of the tert-butoxy radical and its reaction with NO, Phys. Chem. Chem. Phys., 1999, 1: 73-80.［6］Lee, Y. Y., Wann, G., Lee, Y. P., Vibronic analysis of the A → X laser-induced fluorescence of jet-cooled methoxy (CH3O) radical,J. Chem. Phys., 1993, 99: 9465-9471.［7］Wiberg, K. B., Structures and charge distributions in alkoxide ions, J. Am. Chem. Soc., 1990, 112: 3379-3385.［8］Janousek, B. K., Zimmerman, A. H., Reed, K. J. et al., Electron photodetachment from aliphatic molecular anions, gas-phase electron affinities of methoxyl, tert-butoxyl, and neopentoxyl radicals, J. Am. Chem. Soc., 1978, 100: 6142-6148.［9］Griller, D., Ingold, K. U., Persistent carbon-centered radicals,Acc. Chem. Res., 1976, 9: 13-19.［10］Haire, D. L., Janzen, E. G., Synthesis and spin trapping kinetics of new alkyl substituted cyclic nitrones, Can. J. Chem., 1982, 60:1514-1522.［11］Walling, C., Kurkov, V. P., Positive halogen compounds, XV. Kinetics of the chlorination of Hydrocarbons by t-butyl hypochlorite,J. Am. Chem. Soc., 1967, 89: 4895-4901.［12］Becke, A. D., Density-functional thermochemistry, Ⅲ. The role of exact exchange, J. Chem. Phys., 1993, 98: 5648-5652.［13］Gonzalez, C., Schlegel, H. B., Carlos Gonzalez and H. Bernhard Schlegel reaction path following in mass-weighted internal coordinates, J. Phys. Chem., 1990, 94: 5523-5527.