关键词:

金属卟啉, 定量结构-选择性关系, 邻硝基甲苯, 氧化, 邻硝基苯甲醛

Abstract:

49 metalloporphyrins were designed and synthesized, and 9 quantum chemical parameters of them, such as geometric structure, charge distribution and the frontier molecular orbital etc, were calculated by using density functional method.Using the catalytic oxidation of o-nitrotoluene to o-nitrobenzaldehyde as a model reaction, effect of metalloporphyrin structures on the selectivity of o-nitrobenzaldehyde was investigated.Main factors that affected the selectivity were found out via stepwise regression analysis method, and a quantitative structureselectivity relationship equation was effectively established.Results showed that the Mulliken charge and the electrostatic potential of metal ions, the energy of the lowest unoccupied molecular orbital were the main factors affecting the selectivity of o-nitrobenzaldehyde.This equation could be used to provide a theoretical guidance to design metalloporphyrins with high selectivity.

Key words:

金属卟啉, 定量结构-选择性关系, 邻硝基甲苯, 氧化, 邻硝基苯甲醛