Theoretical Investigation of Some Contact Lens Materials' Geometric, Electronic, and Spectroscopic Properties

Sinem Sipahioglu Kara, Nergin Gunay

Abstract: The goal of this study is to provide a detailed summary of the quantum physical calculations used to theoretically investigate the geometric, electrical, and spectroscopic characteristics of particular molecular structures that are employed as lens materials. An assessment of the typical behaviors displayed by the considered structures will be undertaken by contrasting the mathematical results with the experimental research reported in the literature.The crystallographic geometries of the molecular structures were used as a starting point for the optimization process. Using the 6-311++G(d,p) and LanL2DZ basis sets and the HF and DFT/B3LYP techniques, stable molecular structures were discovered in the ground state. Quantum chemical calculations, geometry, normal modes, and HOMO-LUMO energy vacancies of the molecule are displayed by GaussView 6[1] using Gaussian 16[2]software. All calculations were performed in the gas phase. The 1H and 13C NMR isotropic shifts based on the optimized structure in the gas phase were calculated by the GIAO, CSGT, and IGAIM methods.

Keywords: contact lens, methyl methacrylate, 2-hydroxyethyl methacrylate, HF, and DFT