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 according to the number of imaginary frequency through harmonic vibrational analysis,transition states were also confirmed by intrinsic reaction coordinate analysis. Single point energy for each...
【基金】
国家自然科学基金委河南省联合基金项目(U1204209)
【更新日期】
2016-03-18
【分类号】
O623.662
【正文快照】
绪连彩,张智强,彭琼阳,毛明,邵晨,蒋玲,王国庆XU Lian\|cai,ZHANG Zhi\|qiang,PENG Qiong\|yang,MAO Ming,SHAO Chen,JIANG Ling,WANG Guo\|qing郑州轻工业学院材料与化学工程学院,河南郑州450001College of Material and Chemical Engineering,Zhengzhou University of Light
| 
推荐 
点击下列相关研究机构和相关文献作者，可以直接查到这些机构和作者被《中国知识资源总库》收录的其它文献，使您全面了解该机构和该作者的研究动态和历史。
