摘要：The combination energy and chemical adsorption energy of N-substituted perfluoropoly-alkyletherphenylamide (PFPEA) additive to perfluoropolyalkylether oxygen radical (RfO.) and to Fe atom have been calculated by quantum chemical methods. Structural characteristics, action mechanism, property of donating-accepting electron and substituent effect for antioxidant and anticorrosive additive are investigated. It is found that HOMO of the additives is a π-molecular orbital with lone pair electron of heteroatom. The HOMO of PFPEA additive reacts with LUMO of Fe atom to result in chemical adsorption. The LUMO of additive can interact with the SOMO of RfO. and accept electron of RfO. to form stable addition product. The additives have the property of donating-accepting electron. The electron-releasing group, particularly, the phenyl group, introduced to N atom of phenylamide can increase the combination energy and chemical adsorption energy, and enhance the antioxidant and anticorrosive efficiency. The research achievements can provide useful information for the designing of new antioxidant and anticorrosive additive. Based on the calculated results, antioxidant and anticorrosive efficiency can be predicted roughly as the following order: compounds Ⅲ>Ⅱ>Ⅰ>Ⅳ>Ⅴ.

摘要：A successful qualitative and quantitative analysis of polycyclic aromatic hydrocarbons (PAHs) in air-borne particulates in Hong Kong City has been carried out by the heuristic evolving latent projection (HELP) method recently developed in chemometrics. The resolution result showed that 47 compounds were involved in this sample. Eighteen of them were interesting PAHs and/or their derivatives. The result agreed very well with the one obtained by capillary column GGMS. The resolved UV-visible spectra match well with the standards. With the help of HELP method, accurate quantitative results were also obtained for all the overlapping peaks. The separation ability of chromatography is greatly enhanced by chemometric methods. The HELP method provides a completely new way for quick and accurate analysis of the two-dimensional data produced by hyphenated chromatographic instruments.