UAtomic oxygen radical anion （O-） is one of the most active oxygen species, and has extremely high oxidation ability toward small-molecules of hydrocarbons. However, to our knowledge, little is known about the effec...UAtomic oxygen radical anion （O-） is one of the most active oxygen species, and has extremely high oxidation ability toward small-molecules of hydrocarbons. However, to our knowledge, little is known about the effects of O- on cells of micro-organisms. This work showed that O- could quickly react with the Bacillus subtilis cells and seriously damage the cell walls a s well as their other contents, leading to a fast and irreversible inactivation. SEM micrographs revealed that the cell structures were dramatically destroyed by their exposure to O-. The inactivation efficiencies of B. subtilis depend on the O- intensity, the initial population of cells and the treatment temperature, but not on the pH in the range of our investigation. For a cell concentration of 10^6 cfu/ml, the number of survived cells dropped from 10^6 cfu/ml to 10^3 cfu/ml after about five-minute irradiation by an O- flux in an intensity of 233 nA/cm^2 under a dry argon environment （30 ℃, 1 atm, exposed size： 1.8 cm^2）. The inactivation mechanism of micro-organisms induced by O- is also discussed.展开更多
The potential energy profile of the reaction between the atomic oxygen radical anion and acetonitrile has been mapped at the G3MP2B3 level of theory. Geometries of the reactants, products, intermediate complexes, and ...The potential energy profile of the reaction between the atomic oxygen radical anion and acetonitrile has been mapped at the G3MP2B3 level of theory. Geometries of the reactants, products, intermediate complexes, and transition states involved in this reaction have been optimized at the （U）B3LYP/6-31＋G（d,p） level, and then their accurate relative energies have been improved using the G3MP2B3 method. The potential energy profile is confirmed via intrinsic reaction coordinate calculations of transition states. Four possible production channels are examined respectively, as H＋ transfer, H-atom transfer, H2＋ transfer, and bi- molecular nucleophilic substitution （SN2） reaction pathways. Based on present calculations, the H2＋ transfer reaction is major among these four channels, which agrees with previous experimental conclusions.展开更多
基金the innovation program 2002 by CAS in China,(No.KJ0364)
文摘UAtomic oxygen radical anion （O-） is one of the most active oxygen species, and has extremely high oxidation ability toward small-molecules of hydrocarbons. However, to our knowledge, little is known about the effects of O- on cells of micro-organisms. This work showed that O- could quickly react with the Bacillus subtilis cells and seriously damage the cell walls a s well as their other contents, leading to a fast and irreversible inactivation. SEM micrographs revealed that the cell structures were dramatically destroyed by their exposure to O-. The inactivation efficiencies of B. subtilis depend on the O- intensity, the initial population of cells and the treatment temperature, but not on the pH in the range of our investigation. For a cell concentration of 10^6 cfu/ml, the number of survived cells dropped from 10^6 cfu/ml to 10^3 cfu/ml after about five-minute irradiation by an O- flux in an intensity of 233 nA/cm^2 under a dry argon environment （30 ℃, 1 atm, exposed size： 1.8 cm^2）. The inactivation mechanism of micro-organisms induced by O- is also discussed.
文摘The potential energy profile of the reaction between the atomic oxygen radical anion and acetonitrile has been mapped at the G3MP2B3 level of theory. Geometries of the reactants, products, intermediate complexes, and transition states involved in this reaction have been optimized at the （U）B3LYP/6-31＋G（d,p） level, and then their accurate relative energies have been improved using the G3MP2B3 method. The potential energy profile is confirmed via intrinsic reaction coordinate calculations of transition states. Four possible production channels are examined respectively, as H＋ transfer, H-atom transfer, H2＋ transfer, and bi- molecular nucleophilic substitution （SN2） reaction pathways. Based on present calculations, the H2＋ transfer reaction is major among these four channels, which agrees with previous experimental conclusions.
