Ab initio study on optimization of bisphenol A and phosgene to manufacture polycarbonate

TL;DR

This study uses ab initio Hartree-Fock calculations to optimize the geometries of bisphenol A and phosgene, key precursors in polycarbonate production, validating results against existing data.

Contribution

First application of ab initio Hartree-Fock methods with various basis sets to optimize geometries of polycarbonate precursors, comparing with theoretical and experimental data.

Findings

Optimized geometries agree with literature and experimental data

Validated the effectiveness of Hartree-Fock method for these molecules

Provided reliable structural data for polycarbonate manufacturing

Abstract

Geometric optimization is played an important to manufacture and design materials in many implementations. Therefore the choice of optimization method is of considerable significance to easily solve the problems. In this work, the ground state geometries for bisphenol A and phosgene that manufacture polycarbonate have been optimized using the Hartree-Fock method with different basis sets. The optimization results for bisphenol A and phosgene are compared with theoretical and experimental data. The obtained optimizations results have been shown that our data are in agreement with the literature and experimental data.