轻工学报Issue(1)：89-95,7.DOI:10.3969/j.issn.2096-1553.2016.1.014
脯氨酸离子液体催化 CO2合成碳酸丙烯酯机理的密度泛函理论研究
Density functional theory studies on the mechanism of the synthesis propylene carbonate by CO2 catalyzed proline ionic liquids
摘要
Abstract
The possible reaction paths of synthesis of propylene carbonate catalyzed by proline ionic liquid were studied by density functional theory (DFT).The geometries of reactants,transition states and products were optimized at M06 /6-31 +G(d)theoretical level.All stationary point and transition states were verified accord-ing to the number of imaginary frequency through harmonic vibrational analysis,transition states were also con-firmed by intrinsic reaction coordinate analysis.Single point energy for each species was recalculated at M06 /6-311 ++G(2d,p)theoretical level.The results indicated that 2,4-pentanedione was activated by proline an-ion through a proton transfer reaction to yield 2,4-pentanedione anion which contained a carbon anion.The synthesis of propylene carbonate was catalyzed by the 2,4-pentanedione anion.Alternatively,the 2,4-pentane-dione anion was able to be carboxylated by CO2 .The carboxylated 2,4-pentanedione anion showed a higher catalytic activity,however,the carboxylation reaction was a thermodynamic unfavorable process.关键词
密度泛函理论/脯氨酸离子液体/CO2催化/碳酸丙烯酯Key words
density functional theo-ry/proline ionic liq-uids/CO2 catalytic/pro-pylene carbonate分类
化学化工引用本文复制引用
绪连彩,张智强,彭琼阳,毛明,邵晨,蒋玲,王国庆..脯氨酸离子液体催化 CO2合成碳酸丙烯酯机理的密度泛函理论研究[J].轻工学报,2016,(1):89-95,7.基金项目
国家自然科学基金委河南省联合基金项目 （）
