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)

    |----/acid_catalysis/ -- DFT structures from M06-2X/def2-SVP level of theory optimization in gas phase for acid catalyzed mechanism

    |----/gas_def2/ -- DFT structures from M06-2X/def2-SVP level of theory optimization in gas phase

    |----/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

    |----/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