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    STUDIA CHEMIA - Issue no. 4 / 2022  
         
  Article:   POLYLACTIC ACID INTER-CHAIN INTERACTIONS.

Authors:  IZABELLA IRSAI, SZILÁRD ZOLTÁN PESEK, RADU SILAGHI-DUMITRESCU.
 
       
         
  Abstract:  
DOI: 10.24193/subbchem.2022.4.04

Published Online: 2022-12-30
Published Print: 2022-12-30
pp. 47-72

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Abstract. 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).

Keywords: polylactic acid (PLA), supramolecular, computational
 
         
     
         
         
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