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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. © All Rights Reserved.
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来源 :
CIESC Journal
ISSN: 0438-1157
年份: 2009
期: 10
卷: 60
页码: 2473-2478