CAJ | 학술논문

近年来新兴学科——金属有机化学，由于具有传统有机化学所不具有的一些优点，成为有机化学中最前沿的研究领域之一．使用密度泛涵理论（DFT）在B3LYP／6—31G（d）基组及赝势（LanL2DZ）基组水平上，分别对PtCl2和[PtCl2（C2H4）]2催化高炔丙醇的环加成反应机理进行了研究，在分子水平上阐明了详细的反应机理．本研究将有助于清楚的理解实验结果，并为设计相应的催化剂提供一定的理论支持．
근년래신흥학과——금속유궤화학，유우구유전통유궤화학소불구유적일사우점，성위유궤화학중최전연적연구영역지일．사용밀도범함이론（DFT）재B3LYP／6—31G（d）기조급안세（LanL2DZ）기조수평상，분별대PtCl2화[PtCl2（C2H4）]2최화고결병순적배가성반응궤리진행료연구，재분자수평상천명료상세적반응궤리．본연구장유조우청초적리해실험결과，병위설계상응적최화제제공일정적이론지지．
Organometallic chemistry, as an emerging cross -discipline, has increasingly become a frontier field of chemistry. It also has a series of unique advantages compared with conventional reaction. The main research of this paper was to study the mechanism of homopropargylic alcohols thtough cycloaddition reaction to generate furan catalyzed by PtCl2 and [ PtCl2 ( C2 H4 ) ] 2, respectively. The density functional theory (DFT) calculation was performed at the B3LYP levels with the 6 -31G(d) and LanL2DZ basis. The mechanistic study reveal the detailed processes of the catalytic cycles, the potential energy profiles, and the structures of intermediates and transition states on the molecular level. The investigation is beneficial to understand the results of the experiment, which will give theoretical support for the corresponding catalysts design.