Unraveling the Mechanism and Modulation of Activation Barriers in Uncatalyzed Anhydride Covalent Bond Exchange

This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Unraveling the Mechanism and Modulation of Activation Barriers in Uncatalyzed Anhydride Covalent Bond Exchange" Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ... /MAA_and_PNA/ -- DFT structures from the study of anhydride exchange beween methacrylic anhydride (MAA) and 4-pentenoic anhydride (PNA) |----/gas_def2/ -- DFT structures from M06-2X/def2-SVP level of theory optimization in gas phase |----/gas_def2_concerted_irc/ -- IRC movie of the TS for the concerted mechanism at M06-2X/def2-SVP level of theory in gas phase |----/gas_pople/ -- DFT structures from M06-2X/6-31G+(d) level of theory optimization in gas phase |----/solv_opt/ -- DFT structures from SMD(CHCl3)-M06-2X/def2-SVP level of theory optimization in implicit chloroform solvent phase /UDC3/ -- DFT structures from the study of anhydride self-exchange beween UDC3 monomers, individual folders therein contains individual (un)substituted UDC3 systems本文件夹包含配合论文《Unraveling the Mechanism and Modulation of Activation Barriers in Uncatalyzed Anhydride Covalent Bond Exchange》的、经密度泛函理论（DFT, Density Functional Theory）优化的几何结构（格式为.xyz，附带气相能量E）。当存在构象异构体时，其命名始终按吉布斯自由能由低到高升序排列，依次为c1（有时会省略c1）、c2、c3…… /MAA_and_PNA/ —— 针对甲基丙烯酸酐（MAA, methacrylic anhydride）与4-戊烯酸酐（PNA, 4-pentenoic anhydride）之间的酐交换反应研究得到的DFT结构，其下包含如下子文件夹： |----/gas_def2/ —— 气相环境下采用M06-2X/def2-SVP理论级别进行几何优化得到的DFT结构 |----/gas_def2_concerted_irc/ —— 气相环境下M06-2X/def2-SVP理论级别下，协同机理过渡态（TS, Transition State）的内禀反应坐标（IRC, Intrinsic Reaction Coordinate）轨迹文件 |----/gas_pople/ —— 气相环境下采用M06-2X/6-31G+(d)理论级别进行几何优化得到的DFT结构 |----/solv_opt/ —— 隐式氯仿溶剂相环境下，采用SMD(CHCl3)-M06-2X/def2-SVP理论级别进行几何优化得到的DFT结构 /UDC3/ —— 针对UDC3单体间酐自交换反应研究得到的DFT结构，其内部的独立子文件夹分别对应单个（未）取代的UDC3体系。