POLYLACTIC ACID INTER-CHAIN INTERACTIONS

Izabella IRSAI; Szilárd Zoltán PESEK Szilárd Zoltán PESEK; Radu SILAGHI-DUMITRESCU

doi:10.24193/subbchem.2022.4.04

POLYLACTIC ACID INTER-CHAIN INTERACTIONS

Authors

Izabella IRSAI Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering, 11 Arany Janos str., RO-400028, Cluj-Napoca, Romania
Szilárd Zoltán PESEK Szilárd Zoltán PESEK Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering, 11 Arany Janos str., RO-400028, Cluj-Napoca, Romania
Radu SILAGHI-DUMITRESCU Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering, 11 Arany Janos str., RO-400028, Cluj-Napoca, Romania. radu.silaghi@ubbcluj.ro https://orcid.org/0000-0003-3038-7747

DOI:

https://doi.org/10.24193/subbchem.2022.4.04

Keywords:

polylactic acid (PLA), supramolecular, computational

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).

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STUDIA UBB CHEMIA, Volume 67 (LXVII), No. 4, December 2022

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Published

2022-12-30

How to Cite

IRSAI, I., Szilárd Zoltán PESEK, S. Z. P., & SILAGHI-DUMITRESCU, R. (2022). POLYLACTIC ACID INTER-CHAIN INTERACTIONS. Studia Universitatis Babeș-Bolyai Chemia, 67(4), 47–72. https://doi.org/10.24193/subbchem.2022.4.04