Anisaldehyde was synthesized and charcaterized.Rate constants of oxidation reaction of anethole to anisaldehyde by Ceric Sulfate at different temperature（15-35℃）were measured.The rate equation,d/dt=k[Ce4+]and appar...Anisaldehyde was synthesized and charcaterized.Rate constants of oxidation reaction of anethole to anisaldehyde by Ceric Sulfate at different temperature（15-35℃）were measured.The rate equation,d/dt=k[Ce4+]and apparent activation energy（51.12 KJ/mol）of the reaction were found.展开更多
Surface structures and electronic properties of hypophosphite H2PO2^- on Ni（111） and Ag（111） surfaces were investigated by means of density functional theory at B3LYP/6-31 ＋ ＋G（d,p） level. The most stable stru...Surface structures and electronic properties of hypophosphite H2PO2^- on Ni（111） and Ag（111） surfaces were investigated by means of density functional theory at B3LYP/6-31 ＋ ＋G（d,p） level. The most stable structure was that in which the H2PO2^- adsorbs with its two P--O bonds faced to the substrate surface. The results of the Mulliken population analysis showed that because of the subtle difference of electron configuration, the adsorption energy was larger on the Ni surface than on the Ag surface, and the amounts of both donation and back donation were larger on the Ni（111） surface than on the Ag（111） surface. There were more negative Mulliken charge transfer from H2PO2^- to substrate clusters on Ni surface than on Ag surface and more positive Mulliken charges on P atom in Ni4H2PO2^- than in Ag4H2PO2^-, which means that P atom in Ni4H2PO2^- is easily attacked by a nucleophile such as OH . Thus, H2PO2^- is more easily oxidated on Ni（111） surface than on Ag（111） suface. These results indicated that the silver surface is inactive for the oxidation reaction of the hypophosphite anion.展开更多
基金supported by Ministry of Science and Technology(Grant Nos.2012CB932800 and 2013AA110201)the National Natural Science Foundation of China(Grant No.21303048)+1 种基金Hunan Provincial Natural Science Foundation of China(Grant No.13JJ4101)Foundation of the Education Department of Hunan Province(Grant No.12C0832)
文摘Anisaldehyde was synthesized and charcaterized.Rate constants of oxidation reaction of anethole to anisaldehyde by Ceric Sulfate at different temperature（15-35℃）were measured.The rate equation,d/dt=k[Ce4+]and apparent activation energy（51.12 KJ/mol）of the reaction were found.
文摘Surface structures and electronic properties of hypophosphite H2PO2^- on Ni（111） and Ag（111） surfaces were investigated by means of density functional theory at B3LYP/6-31 ＋ ＋G（d,p） level. The most stable structure was that in which the H2PO2^- adsorbs with its two P--O bonds faced to the substrate surface. The results of the Mulliken population analysis showed that because of the subtle difference of electron configuration, the adsorption energy was larger on the Ni surface than on the Ag surface, and the amounts of both donation and back donation were larger on the Ni（111） surface than on the Ag（111） surface. There were more negative Mulliken charge transfer from H2PO2^- to substrate clusters on Ni surface than on Ag surface and more positive Mulliken charges on P atom in Ni4H2PO2^- than in Ag4H2PO2^-, which means that P atom in Ni4H2PO2^- is easily attacked by a nucleophile such as OH . Thus, H2PO2^- is more easily oxidated on Ni（111） surface than on Ag（111） suface. These results indicated that the silver surface is inactive for the oxidation reaction of the hypophosphite anion.
