Theoretical characterizations, and quantum chemical modeling (DFT and MCs) of waste plastic composites for CO2 capture and climate change mitigation

B3LYP/6-311++g(d,p) quantum mechanical calculations were conducted to study the molecular structure, vibrational frequencies and electronic absorption spectra of polyethylene (PE), polyvinyl chloride (PVC) and polyethylene terephthalate (PET). The examined polymers were characterized experimentally and theoretically via FT-IR, Raman, UV–Visible and NMR spectra. From FMOs (Frontier molecular orbitals), the energy gap value, and electron density (ED) distribution analysis were carried out. Also, theoretical investigation was conducted on the examined PE, PVC, and PET to gather additional information regarding the correlation between their molecular and electronic structures and their capacity to enhance the properties of dicalcium silicate (C2S) and facilitate CO2 capture using DFT (Density Functional Theory) and MCs (Monte Carlo simulation).