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 quant...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.展开更多
文摘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.
