CAJ | 학술논문

通过使用密度泛函理论（DFT）的相关研究，对催化二氧化碳氢化 Fe - PNP（2，6-二（二叔丁基磷甲基）-吡啶）配位的铁（II）化合物 trans -[（tBu - PNP）Fe（H）2（CO）]（1）的反应机理进行了理论研究.化合物1是目前报道的催化二氧化碳氢化生成甲酸盐的活性最高的廉价碱金属催化剂，并且与已知的贵金属催化剂有相似的活性.在提出的反应机理中，由于水的参与降低了反应能垒并能重新得到，而被认为是助催化剂参与反应，因此水在整个反应过程中非常重要.另外，水的参与这一过程中的活化能（18.86（kcal·mol -1））是整个循环体系中最高的，并且碱（OH -）在二氧化碳的催化还原循环体系中起非常重要的作用.
통과사용밀도범함이론（DFT）적상관연구，대최화이양화탄경화 Fe - PNP（2，6-이（이숙정기린갑기）-필정）배위적철（II）화합물 trans -[（tBu - PNP）Fe（H）2（CO）]（1）적반응궤리진행료이론연구.화합물1시목전보도적최화이양화탄경화생성갑산염적활성최고적렴개감금속최화제，병차여이지적귀금속최화제유상사적활성.재제출적반응궤리중，유우수적삼여강저료반응능루병능중신득도，이피인위시조최화제삼여반응，인차수재정개반응과정중비상중요.령외，수적삼여저일과정중적활화능（18.86（kcal·mol -1））시정개순배체계중최고적，병차감（OH -）재이양화탄적최화환원순배체계중기비상중요적작용.
On the basis of previous studies on density functional theory,this paper is going to conduct a theoretical research on the reaction mechanism for the coordinating iron(II)complex(1)functioning as the catalyst in the hydrogenation of carbon dioxide. Complex(1)is the most active ever reported of the cheap alkali catalyst in the hydrogenation of carbon dioxide to produce format,and has the similar activity of noble metal catalyst. In the proposed reaction mechanism,H2 O as cocatalyst reduces the reaction energy barrier and can be regenerated. This reveals the essential role of the H2 O in the catalytic cycle. In addi-tion,the activation energy(18. 86 kcal·mol - 1 )of the H2 O participation is the highest and the base, OH - ,plays an essential role in the catalytic CO2 reduction cycle.