【摘要】 质子转移反应是一种常见且重要的化学反应,但反应过程中分子界面上的电子密度和成键情况却鲜为关注.通过分子中单电子作用势PAEM和分子形貌理论对甲酰胺分子内的质子转移反应过程进行研究.结果表明,等PAEM值图能够判断化学键形成或断裂的位置,同时也证实在过渡态时,质子与甲酰胺的O和N原子皆有成键作用.分子形貌展示了质子转移过程中界面上电子密度极值的变化情况.还利用键临界点处的Dpb定量化描述成键的强弱.总体来说,PAEM和分子形貌展示了甲酰胺分子内质子转移过程中成键和分子形状与界面上电子密度的变化情况,为其他质子转移反应机制的研究奠定理论基础.更多还原

【Abstract】 Proton transfer reaction is a common and important chemical reaction,but little attention is paid on the electron density on the molecular surface and the bonding.In this paper,proton transfer reaction of formamide has been studied by the potential acting on one electron within a molecule(PAEM)and molecular face theory.The results show that the position of bond forming and breaking can be displayed by the iso-PAEM diagram.It is also confirmed that the H proton bonded with both the O and N atoms of formamide in the transition state.The extrema of electron density at molecular surface for proton transfer have been presented by molecular face.In addition,Dpbat the bond critical point was used to quantify the bond strength.In general,PAEM and molecular face can exhibit the bonding and molecular shape as well as the electron density at that surface in the proton transfer process of formamide,which lays a theoretical foundation for the study of other proton transfer chemical mechanisms.更多还原