| PdCONaOH体系中NaOH助催化作用的理论研究 |
| A THEORETICAL STUDY OF PdCONaOH COMPLEX AS A SIMPLE MODEL OF PROMOTED CATALYSIS |
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| 摘要: 用Gaussian94程序，HF和MP2方法，LANL2DZ基组，研究了模型化合物PdCONaOH的电子结构，讨论了碱的助催化作用。结果表明碱NaOH对PdCO的助催化作用是通过Na+和OH-协同作用而完成，并且其助催化效果与Na+和OH-相对于PdCO的位置(距离和方向)以及Na+和OH-之间的距离有关。 |
| 关键词: 助催化作用 协同作用 |
| 基金项目: |
| Abstract: A theoretical study of PdCONaOH complex as a simple model of promoted catalysis has been carried out by means of HF/LANL2DZ and MP2/LANL2DZ method in Gaussian94 program. Some model structures of PdCONaOH complex have been optimized, the overlap population between atoms and the atomic net charge of these model structures have been obtained. It has been shown that NaOH can activate the C-O bond in PdCO through the cooperative effect of Na+ and OH-. It has been also shown that the shorter the distance from OH- to Pd and the distance from Na+ to O, the stronger the promoted catalytic effect of NaOH; the longer the distance from Na+ to OH-, the more net charges Na+ and OH- have, so the stronger the d orbital electrons of Pd feedback to 2π* orbital of CO, therefore the stronger the promoted catalytic effect of NaOH. |
| Keywords: promoted catalytic effect coorperative effect |
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| 王长生,孙仁安,丛尧,杨忠志.PdCONaOH体系中NaOH助催化作用的理论研究[J].无机化学学报,1997,13(3):301-305. |
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