An apparatus was set up for in situ UV- Vis determintion of ethylene polymerization under atmospheric pressure. In three different solvents, tetrahydrofuran(THF), chlorobenzene and dimethyl formamide (DMF), and using ...An apparatus was set up for in situ UV- Vis determintion of ethylene polymerization under atmospheric pressure. In three different solvents, tetrahydrofuran(THF), chlorobenzene and dimethyl formamide (DMF), and using MAO as cocatalyst,α- diimine/nickel catalytic system was prepared for ethylene polymerization with the UV- Vis testing system. In THF, active peak at 545 nm and inactive peak at 660 nm were observed. In chlorobenzene, active peak at 520 nm, 570 nm, and inactive peak at 660 nm were also observed. The regularities of growth and disappearence of active peaks were investigated. The structure of active species and solvent effect were discussed.展开更多
文章选取了20个以J酸及其衍生物为偶合组分的双偶氮红色活性染料,采用密度泛函理论(DFT),选用B3LYP和PBE0两种杂化泛函在6-31+G(d)基组水平上计算了染料的紫外吸收光谱。通过计算光谱与实验光谱比较发现,B3LYP计算的激发能与实验值更吻...文章选取了20个以J酸及其衍生物为偶合组分的双偶氮红色活性染料,采用密度泛函理论(DFT),选用B3LYP和PBE0两种杂化泛函在6-31+G(d)基组水平上计算了染料的紫外吸收光谱。通过计算光谱与实验光谱比较发现,B3LYP计算的激发能与实验值更吻合,其绝对平均误差(MAE)为0.127 e V,PBE0给出了一个略大误差,其绝对平均误差为(MAE)为0.180 e V。染料分子的主要吸收谱峰主要源于电子从HOMO,HOMO-1,HOMO-2到LUMO,LUMO+1间的π—π*跃迁。展开更多
基金the National Natural Science Foundation of China(5117214451372153)+2 种基金Science Technology Foundation of shanghai(12410710300)Leading Academic Discipline Project of Shanghai Municipal Education Commission(J51503)the Program for Professor of Special Appointment(Eastern Scholar)at Shanghai Institutions of Higher Learning
文摘An apparatus was set up for in situ UV- Vis determintion of ethylene polymerization under atmospheric pressure. In three different solvents, tetrahydrofuran(THF), chlorobenzene and dimethyl formamide (DMF), and using MAO as cocatalyst,α- diimine/nickel catalytic system was prepared for ethylene polymerization with the UV- Vis testing system. In THF, active peak at 545 nm and inactive peak at 660 nm were observed. In chlorobenzene, active peak at 520 nm, 570 nm, and inactive peak at 660 nm were also observed. The regularities of growth and disappearence of active peaks were investigated. The structure of active species and solvent effect were discussed.
文摘文章选取了20个以J酸及其衍生物为偶合组分的双偶氮红色活性染料,采用密度泛函理论(DFT),选用B3LYP和PBE0两种杂化泛函在6-31+G(d)基组水平上计算了染料的紫外吸收光谱。通过计算光谱与实验光谱比较发现,B3LYP计算的激发能与实验值更吻合,其绝对平均误差(MAE)为0.127 e V,PBE0给出了一个略大误差,其绝对平均误差为(MAE)为0.180 e V。染料分子的主要吸收谱峰主要源于电子从HOMO,HOMO-1,HOMO-2到LUMO,LUMO+1间的π—π*跃迁。
