DFT study of the polycondensation and ring-opening polymerisation of novel limonene-derived lactone and bifunctional alcohol/carboxylic acid monomers

Data to support article: New renewably-sourced polyesters from limonene-derived monomers <br> DOI: 10.6084/m9.figshare.6957368 Journal: Green Chemistry, 2018, DOI: 10.1039/C8GC02957A Authors: <i>Megan R. Thomsett,a Jonathan C. Moore,a Antoine Buchard,b Robert A. Stockman*a and Steven M. Howdle*<br><br></i><i>a. School of Chemistry, University Park, University of Nottingham, Nottingham, NG7 2RD, UK. E-mail: [e-mail]; Fax: [phone]<br></i><i>b. Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK <br></i><i><br></i>DFT study: - The DFT optimised geometries and computed free enthalpies of various limonene derived alcohol-carboxylic acids and their different possible dimers formed by polycondensation, as well as a related lactone and its ring-opened products. - The thermochemistry of the reaction of lactonisation of alcohol/carboxylic acid 6a.- The thermochemistry of the ring-opening of lactone 4 by benzyl alcohol.- The thermochemistry of the isodesmic reaction between lactone 4 and isopropylisopropanoate.- The thermochemistry of the condensation (all combination possible) between bifunctional alcohol/carboxylic acid 6a and 6b, to yield a dimeric ester, as a model for polymerisation.<br> Protocol: rM06-2X/6-311++g(2d,p)/cpcm=ethylethanoate/T=298.15K or 453.15K<br> <br>Content: - Gaussian09 rev D.01 output files<br>- Computational_full_details_and_results.pdf<br>