基于密度泛函理论（DFT）计算方法,对铀酰-Salophen与四氢吡咯及水分子之间形成的氢键进行了理论计算及分析.结果表明体系1和体系2中的氢键键长都小于0.228 nm,键角都在160°-178°之间,体系1中Salophen的O1与四氢吡咯上的H1之...基于密度泛函理论（DFT）计算方法,对铀酰-Salophen与四氢吡咯及水分子之间形成的氢键进行了理论计算及分析.结果表明体系1和体系2中的氢键键长都小于0.228 nm,键角都在160°-178°之间,体系1中Salophen的O1与四氢吡咯上的H1之间的氢键相互作用能EHB=-10.658 k J/mol,在体系2中铀酰的O3与四氢吡咯上的H3及O1与H1之间的氢键相互作用能分别为EHB=-7.989 k J/mol、EHB=-11.114 k J/mol,铀酰-Salophen中的C-O和U=O均可与四氢吡咯形成氢键,且C-O…H-N稳定性大于U=O…H-N.展开更多
Disulfides have been synthesized by oxidation of thiols using air as oxidant catalyzed by Co-Salophen with high yields,mild and neutral conditions,and easy procedures of the catalyst.The products were confirmed by ~1H...Disulfides have been synthesized by oxidation of thiols using air as oxidant catalyzed by Co-Salophen with high yields,mild and neutral conditions,and easy procedures of the catalyst.The products were confirmed by ~1H NMR and IR.展开更多
The dioxygen affinities and biomimetic catalytic performance of transition-metal complexes with (15-crown-5) salophen and its substituted derivatives Mere examined. The oxygenation constants of Co(II) complexes with c...The dioxygen affinities and biomimetic catalytic performance of transition-metal complexes with (15-crown-5) salophen and its substituted derivatives Mere examined. The oxygenation constants of Co(II) complexes with crowned bis-Schiff bases were measured and their Mn(III) complexes were employed as models to mimic monooxygenase in catalytic epoxidation of styrene. The highest conversion and selectivity were up to 57.2% and 100% respectively at ambient temperature and pressure. The effects of crown ether ring and substituents R on the dioxygen affinities and catalytic activities were also investigated through comparing with the uncrowned analogues.展开更多
基金supported by the National Natural Science Foundation of China(11275090)Natural Science Foundation of Hunan Province,China(12JJ9006,2015JJ1012)Scientific Research Fund of Hunan Provincial Education Department,China(12A116)~~
文摘基于密度泛函理论（DFT）计算方法,对铀酰-Salophen与四氢吡咯及水分子之间形成的氢键进行了理论计算及分析.结果表明体系1和体系2中的氢键键长都小于0.228 nm,键角都在160°-178°之间,体系1中Salophen的O1与四氢吡咯上的H1之间的氢键相互作用能EHB=-10.658 k J/mol,在体系2中铀酰的O3与四氢吡咯上的H3及O1与H1之间的氢键相互作用能分别为EHB=-7.989 k J/mol、EHB=-11.114 k J/mol,铀酰-Salophen中的C-O和U=O均可与四氢吡咯形成氢键,且C-O…H-N稳定性大于U=O…H-N.
文摘Disulfides have been synthesized by oxidation of thiols using air as oxidant catalyzed by Co-Salophen with high yields,mild and neutral conditions,and easy procedures of the catalyst.The products were confirmed by ~1H NMR and IR.
基金the National Natural Science Foundation of China.
文摘The dioxygen affinities and biomimetic catalytic performance of transition-metal complexes with (15-crown-5) salophen and its substituted derivatives Mere examined. The oxygenation constants of Co(II) complexes with crowned bis-Schiff bases were measured and their Mn(III) complexes were employed as models to mimic monooxygenase in catalytic epoxidation of styrene. The highest conversion and selectivity were up to 57.2% and 100% respectively at ambient temperature and pressure. The effects of crown ether ring and substituents R on the dioxygen affinities and catalytic activities were also investigated through comparing with the uncrowned analogues.
