POLYLACTIC ACID INTER-CHAIN INTERACTIONS
DOI:
https://doi.org/10.24193/subbchem.2022.4.04Keywords:
polylactic acid (PLA), supramolecular, computationalAbstract
Geometry optimization of perpendicular, antiparallel and parallel dimers were employed in order to analyze the relative energy values. The weakest interactions are seen for the perpendicular structures; among those, the strongest are for π, 310, while the DeSantis structure affords no local minimum at all. The strongest interactions are seen with parallel structures – of which the largest interaction energies are with the DeSantis and the π monomers (up to 2.8 and 4.2 kcal/mol per unit of lactic acid, respectively).
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