The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theo...The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation.展开更多
In the centre of the famous Chinese painting, Qingrning Shanghe Tu, an arch-shaped timber bridge, Hongqiao, stands like a rainbow over the river Bianhe. Unfortunately, Hongqiao was damaged during floods from the Yello...In the centre of the famous Chinese painting, Qingrning Shanghe Tu, an arch-shaped timber bridge, Hongqiao, stands like a rainbow over the river Bianhe. Unfortunately, Hongqiao was damaged during floods from the Yellow River, and we can only see her beautiful form in Qingming Shanghe Tu. While, the geometrical dimensions, structural principle, as well as the construction methods of the bridge are still an interesting mystery. In the present paper, the author uncovers the structural principle and the geometric dimensions of the bridge as well as its history background. Furthermore, the author introduces two new structural systems, Lap-Beam and 1.5-Layer space frame, which are inspired by the structural principle of the Hongqiao.展开更多
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20902056 and No.20973108）, the Innovation Foundation of Shanghai University, and the Leading Academic Discipline Project of Shanghai Municipal Education Commission （No.J50101）.
文摘The molecular structure and radical scavenging activity of three novel antioxidants from Lespedeza Virgata, lespedezavirgatol, lespedezavirgatal, and lespedezacoumestan, have been studied using density functional theory with the B3LYP and BhandHLYP methods. The optimized geometries of neutral, radical cation, radical and anion forms were obtained at the B3LYP/6-31G（d） level, in which it was found that all the most stable conformations contain intramolecular hydrogen bonds. The same results were obtained from the MP2 method. The homolytic O-H bond dissociation enthalpy and the adiabatic ionization potential of neutral and anion forms for the three new antioxidants and adiabatic electron affinity and H-atom affinity for hydroxyl radical, superoxide anion radical, and hydrogen peroxide radical were determined both in gas phase and in aqueous solution using IEF-PCM and CPCM model with UAHF or Bondi cavity. The antioxidant activities and reactive oxygen species scavenging mechanisms were then discussed, and the results obtained from different methods are consistent. Furthermore, the antioxidant activities are consistent with the experimental findings of the compounds under investigation.
文摘In the centre of the famous Chinese painting, Qingrning Shanghe Tu, an arch-shaped timber bridge, Hongqiao, stands like a rainbow over the river Bianhe. Unfortunately, Hongqiao was damaged during floods from the Yellow River, and we can only see her beautiful form in Qingming Shanghe Tu. While, the geometrical dimensions, structural principle, as well as the construction methods of the bridge are still an interesting mystery. In the present paper, the author uncovers the structural principle and the geometric dimensions of the bridge as well as its history background. Furthermore, the author introduces two new structural systems, Lap-Beam and 1.5-Layer space frame, which are inspired by the structural principle of the Hongqiao.
