A Car–Parrinello Molecular Dynamics Simulation Study of the Retro Diels–Alder Reaction for Partially Saturated 2-Pyrones in Water

@inproceedings{Shrivastav2018ACM,
  title={A Car–Parrinello Molecular Dynamics Simulation Study of the Retro Diels–Alder Reaction for Partially Saturated 2-Pyrones in Water},
  author={Gourav Shrivastav and Tuhin Suvra Khan and Manish Agarwal and Muhammad Ali Haider},
  year={2018}
}
2-Pyrones have been identified as potential platform molecules derived from biomass to produce high-value chemicals. Theoretical studies utilizing density functional theory (DFT) simulations have shown the partially saturated form of these molecules undergoing a retro Diels–Alder (rDA) reaction in both vapor and solvent conditions. Developing an understanding of the effect of solvent media is crucial to improve the processing of these biomass-derived compounds. In this context, DFT simulations… CONTINUE READING