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

dataset

posted on 2018-11-28, 10:56 authored by Antoine BuchardAntoine Buchard

Data to support article:

New renewably-sourced polyesters from limonene-derived monomers

DOI: 10.6084/m9.figshare.6957368

Journal: Green Chemistry, 2018, DOI: 10.1039/C8GC02957A

Authors:

Megan R. Thomsett,a Jonathan C. Moore,a Antoine Buchard,b Robert A. Stockman*a and Steven M. Howdle*

a. School of Chemistry, University Park, University of Nottingham, Nottingham, NG7 2RD, UK. E-mail: robert.stockman@nottingham.ac.uk; Fax: +44 (0)115 951356

b. Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK

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.

Protocol: rM06-2X/6-311++g(2d,p)/cpcm=ethylethanoate/T=298.15K or 453.15K

Content:

- Gaussian09 rev D.01 output files
- Computational_full_details_and_results.pdf

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Keywords

DFT Thermodynamics thermochemistry calculations Limonene Monomers Polyesters Lactone Computational Chemistry Polymerisation Mechanisms

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CC BY 4.0

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