COMPUTATIONAL INVESTIGATION OF SPECTROSCOPIC PARAMETERS IN PUTATIVE SECONDARY STRUCTURE ELEMENTS FOR POLYLACTIC ACID AND COMPARISON WITH EXPERIMENT

Izabella  IRSAI; Alexandru  LUPAN; Cornelia  MAJDIK; Radu  SILAGHI-DUMITRESCU

doi:10.24193/subbchem.2017.4.42

COMPUTATIONAL INVESTIGATION OF SPECTROSCOPIC PARAMETERS IN PUTATIVE SECONDARY STRUCTURE ELEMENTS FOR POLYLACTIC ACID AND COMPARISON WITH EXPERIMENT

Authors

Izabella IRSAI Department of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca, Romania. Corresponding author: radu.silaghi@ubbcluj.ro.
Alexandru LUPAN Department of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca, Romania. Corresponding author: radu.silaghi@ubbcluj.ro. https://orcid.org/0000-0002-9353-7629
Cornelia MAJDIK Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, Cluj-Napoca, Romania. Corresponding author: radu.silaghi@ubbcluj.ro. https://orcid.org/0000-0001-8228-7401
Radu SILAGHI-DUMITRESCU Department of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca; Romanian Chemical Society, Romanian Society of Biochemistry and Molecular Biology, Society of Biological Inorganic Chemistry, Romania. Email: radu.silaghi@ubbcluj.ro. https://orcid.org/0000-0003-3038-7747

DOI:

https://doi.org/10.24193/subbchem.2017.4.42

Keywords:

polylactic acid, secondary structure, NMR, EPR, DFT, semiempirical

Abstract

Putative elements of secondary, tertiary and quaternary structure were examined for polylactic acid chains, attempting a parallel with secondary structure elements known from protein biology and also attempting an estimate, based on accurate atomic-level calculations, of interaction energies between polylactic acid chains. Spectroscopic parameters were predicted for all types of structure examined, in an attempt to aid our on-going efforts in synthesis and characterization of polylactic acid variants.

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STUDIA UBB CHEMIA, Volume 62 (LXII), No. 4, Tome II, June 2017

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Published

2017-12-29

How to Cite

IRSAI, I. ., LUPAN, A. ., MAJDIK, C. ., & SILAGHI-DUMITRESCU, R. . (2017). COMPUTATIONAL INVESTIGATION OF SPECTROSCOPIC PARAMETERS IN PUTATIVE SECONDARY STRUCTURE ELEMENTS FOR POLYLACTIC ACID AND COMPARISON WITH EXPERIMENT. Studia Universitatis Babeș-Bolyai Chemia, 62(4, Tome II), 495–513. https://doi.org/10.24193/subbchem.2017.4.42