【摘要】 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.更多还原

【Abstract】 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 PtCl2and[PtCl2(C2H4) ]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.更多还原