Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene‐9‐Bisphenol: A DFT Approach

Abstract

Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA-free plastics. Fluorene-9-bisphenol (BPFL), has anti-oestrogenic effects, is one of those substitutes used in 'BPA-free' bottles. In this study, the physical, electronic and vibrational properties of BPFL molecule are investigated using density functional theory (DFT) calculations at B3LYP/6-311G (d, p) basis set. Bond distances, Fourier transform infrared (FT-IR) spectra, natural atomic charges, solvation energies, dipole moments and vibrational frequencies were carried out. The calculated bond distance for the optimized geometry of BPFL obtained from DFT calculations were compared with the measured results. Structural properties like radial distribution function (RDF) and probability distribution depending on coordination number have been calculated for the molecule. Ultraviolet-visible (UV-Vis) spectra characteristics and the electronic features, such as absorption wavelengths, frontier orbitals, excitation energies and band gap energy of BPFL were also recorded using time-dependent (TD) DFT approach based on optimized structure with different solvent environments. Finally, we investigated the effects of solvents on structural, electronic and vibrational frequencies of BPFL molecule.[a] Dr.

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine

“…We found the HOMO-LUMO energy gap values for the gas phase and other solvents in the following order: Gas < DMSO= Ethanol= Methanol < Water. As a result, since the large charge in the molecule will be redistributed and there will be changes in the distances between the charge separations, the molecule has become more stable in the solvent, the HOMO-LUMO energy gap has increased, and the dipole moment values have increased [64] .…”

Synthesis and properties of novel block-structured polyarylates containing fluorene: a two-step interface polymerization

“…It has been shown to improve the solubility and thermal stability of polyarylate compounds by modifying the structure of the molecular chain. 17–20 Yogeshwar K. Chamkure et al reported a new polyarylate containing a BHPF pendant unit synthesized from 2-acetylfluorene and phenol, which showed high thermal stability and solubility. 21 The random introduction of the BHPF structure into the molecular chain of semi-crystalline BPA-based polyarylate was expected to lead to polyarylate with desirable comprehensive performance by adjusting the ratio of structural units as well as adjusting the structure of the polymer molecular chain.…”