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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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0948-5023

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Molecular modeling studies of poly lactic acid ini

Authors: Ashok Khanna Yamini S Sudha Sandeep Pillai Swagat S Rath
Publish Date: 2008/02/26
Volume: 14, Issue: 5, Pages: 367-374
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Abstract

The two possible routes to synthesize poly lactic acid are polycondensation of the lactic acid and ring opening polymerization ROP of the lactide This work involves molecular modeling of the polymerization initiation mechanisms using different initiators a H2SO4 for polycondensation b aluminum isopropoxide for coordinationinsertion ROP cmethyl triflate for cationic ROP and d potassium methoxide for anionic ROP For molecular modeling of PLA we have benchmarked our approach using Ryner’s work on ROP of Llactide using stannous II 2ethylhexanoate SnOct2 and methanol as initiators Our values of 152 kcal mol1 and 141 kcal mol1 for enthalpy changes in the two steps of activated complex formation match with Ryner’s Geometric and frequency optimizations have been done on Gaussian’03 using B3LYP density functional theory along with the basis sets LANL2DZ for metal atoms and 6–31G and 6–31G for non metal atoms The kinetic rate constant for each mechanism has been calculated using the values of energy of activation change in enthalpy Gibbs free energy entropy and the partition functions from the Gaussian’03 output Our polycondensation rate constant value of 107 × 10–4 se1 compares well with 151 × 10–4 se1 as reported by Wang However ROP rate constants could not be validated due to lack of experimental data

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