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

<p><span>This folder contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper</span></p> <p><span>"Unraveling the Mechanism and Modulation of Activation Barriers in Uncatalyzed Anhydride Covalent Bond Exchange"</span></p> <p><span>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...</span></p> <p><span>/MAA_and_PNA/ -- DFT structures from the study of anhydride exchange beween methacrylic anhydride (MAA) and 4-pentenoic anhydride (PNA)</span></p> <p><span><span>&nbsp; &nbsp; </span>|----/acid_catalysis/ -- DFT structures from M06-2X/def2-SVP level of theory optimization in gas phase for acid catalyzed mechanism</span></p> <p><span><span>&nbsp; &nbsp; </span>|----/gas_def2/ -- DFT structures from M06-2X/def2-SVP level of theory optimization in gas phase</span></p> <p><span><span>&nbsp; &nbsp; </span>|----/gas_def2_irc/ -- IRC movies of the TS for the concerted mechanism with and without acid at M06-2X/def2-SVP level of theory in gas phase</span></p> <p><span><span>&nbsp; &nbsp; </span>|----/gas_pople/ -- DFT structures from M06-2X/6-31G+(d) level of theory optimization in gas phase</span></p> <p><span><span>&nbsp; &nbsp; </span>|----/solv_opt/ -- DFT structures from SMD(CHCl3)-M06-2X/def2-SVP level of theory optimization in implicit chloroform solvent phase</span></p> <p><span>/UDC3/ -- DFT structures from the study of anhydride self-exchange beween UDC3 monomers, individual folders therein contains individual (un)substituted UDC3 systems</span></p> <p>&nbsp;</p>