<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Naik, Sonali S.</style></author><author><style face="normal" font="default" size="100%">Vedpathak, Shantanu</style></author><author><style face="normal" font="default" size="100%">Nair, Kiran Sukumaran</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Optimization and mechanistic insights of zinc ascorbate catalyst for ring-opening polymerization of caprolactone using RSM methodology and DFT calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Polymers for Advanced Technologies</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">density function theory</style></keyword><keyword><style  face="normal" font="default" size="100%">Polycaprolactone</style></keyword><keyword><style  face="normal" font="default" size="100%">Response surface methodology</style></keyword><keyword><style  face="normal" font="default" size="100%">ring-opening polymerization</style></keyword><keyword><style  face="normal" font="default" size="100%">zinc ascorbate</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2025</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">36</style></volume><pages><style face="normal" font="default" size="100%">e70182</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Polycaprolactone (PCL) is an aliphatic polyester recognized for its exceptional versatility and biodegradability, which has garnered significant attention for a wide range of applications. This study presents an innovative methodology for the synthesis of PCL through the ring-opening polymerization (ROP) of epsilon-caprolactone (CL). The approach employs a biocompatible and environmentally benign organometallic zinc ascorbate complex as a catalyst. Derived from ascorbic acid, a well-established reducing agent, zinc ascorbate serves as a sustainable alternative to conventional tin-based catalysts, thereby mitigating environmental impact and enhancing safety measures. The catalyst operates effectively under solvent-free conditions and does not require initiators, achieving a high polymer conversion rate of approximately 79%. The optimization of the reaction parameters was conducted using response surface methodology (RSM) employing a central composite design (CCD). The structural and chemical characterization of the catalyst as well as the resulting polymers was performed using proton nuclear magnetic resonance (1H NMR), Fourier-transform infrared spectroscopy (FTIR), and x-ray diffraction (XRD) analyses. Additionally, density functional theory (DFT) calculations elucidated a four-step coordination-insertion mechanism for the polymerization of cyclic lactones, with findings supported by Gibbs free energy, electrostatic potential, and non-covalent interactions. This study underscores the potential of zinc ascorbate as a reliable, nontoxic, and cost-effective catalyst, fulfilling the increasing demand for sustainable and efficient polymerization processes in commercial and biomedical applications.&lt;/p&gt;
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	Foreign&lt;/p&gt;
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	3.1&lt;/p&gt;
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