1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry op...1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.展开更多
The research in room temperature ionic liquid is reviewed. The present status and development prospect of its applications to environmental chemistry are introduced in detail. As high performance environmental solvent...The research in room temperature ionic liquid is reviewed. The present status and development prospect of its applications to environmental chemistry are introduced in detail. As high performance environmental solvents, the room temperature ionic liquids can be applied to treating oil shale, purifying nature gas, and processing nuclear fuel; they can also be used in organic synthesis reactions, such as Diels Alder reaction, Friedel Crafts reaction, transition metal catalyzed reaction, regioselective alkylation. They can be used as the substitutes for traditional strong acid catalysts in alkylation of polycyclic aromatic hydrocarbon, esterification of acetic acid with alcohols, Beckmann rearrangement reaction, hydrogenation and polymerization of aromatic compounds.展开更多
文摘1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.
文摘The research in room temperature ionic liquid is reviewed. The present status and development prospect of its applications to environmental chemistry are introduced in detail. As high performance environmental solvents, the room temperature ionic liquids can be applied to treating oil shale, purifying nature gas, and processing nuclear fuel; they can also be used in organic synthesis reactions, such as Diels Alder reaction, Friedel Crafts reaction, transition metal catalyzed reaction, regioselective alkylation. They can be used as the substitutes for traditional strong acid catalysts in alkylation of polycyclic aromatic hydrocarbon, esterification of acetic acid with alcohols, Beckmann rearrangement reaction, hydrogenation and polymerization of aromatic compounds.
基金National Natural Science Foundation of China(50772089)Graduate Project of Weinan Normal University(10YKZ052)Scientific Culture Plan(11YKP018 and 11YKZ003)
