"A Density Functional Theory Study Based on Monolignols: Molecular Structure, Homo-Lumo Analysis, Molecular Electrostatic Potential"

Abstract

In the present study, three monomeric subunits, sinapyl alcohol, coniferyl alcohol and p-coumaryl alcohol, were investigated in terms of chemical shift, vibrational spectroscopic, molecular geometry and quantum chemical calculations. HOMO-LUMO analysis, electronegativity, hardness, electrophilicity index, softness and molecular electrostatic potential (MEP) results were also reported using the density functional theory (DFT/B3LYP) method with 6-31G (d,p) basis set. The computed HOMO and LUMO energies confirmed that charge transfer took place within the monolignols. The positive region of the MEP is associated with nucleophilic reactivity and the negative region-with electrophilic reactivity, as shown in the MEP plots, while the monolignols have various probable regions.

Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer

“…This phenomenon aligns with heightened chemical reactivity and reduced kinetic stability, ultimately driving positive impetus toward biological activity. In contrast, an enlarged energy gap between the HOMO and LUMO orbitals signifies the kinetic instability of a molecule, translating to a diminished propensity for biological activity (Pereira et al, 2017;Akman, 2019;Choudhary et al, 2013;Abdelsalam et al, 2022). Adding a layer of nuance, 20 emerges as the molecule showcasing the Frontier molecular orbitals (FMOs) of 17 and 20.…”

Synthesis, density functional theory studies, and sorption properties toward some divalent heavy metal ions of a new polystyrene‐supported 4‐(5‐mercapto‐1,3,4‐thiadiazol‐2‐ylimino) pentan‐2‐one polymer

“…Calculations pertaining to the highest occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) energy levels are of paramount importance in predicting the reactions as well as the electrical and optical features of a desired compound; HOMO/LUMO are known as Frontier molecular orbitals (FMOs) . In addition, parameters such as prediction of bioactivity from intramolecular charge transfer can be evaluated from the energy gap (ΔE) that separates the HOMO and LUMO .…”

“…One of the parameters that should be taken into consideration when applying quantum chemical calculation to a molecular system is Mulliken atomic charge. This due to the fact that it affects several properties of the system including the electronic structure, dipole moment, atomic charge effect, and molecular polarizability, among others . Shown in Figure 11 and Table are the Mulliken atomic charges of the monomer Schiff base calculated with the aid of DFT using the B3LYP/6– 31G (d, p) method.…”

“…Furthermore, theoretical calculations using the density functional theory (DFT) method have also been undertaken. These calculations can be helpful with respect to the structure, properties, and with the interaction of the investigated polymer with the environment . In our work, we have studied the following parameters related to the monomer Schiff base by means of DFT method: charge distribution, chemical reactivity descriptors such as electronegativity, chemical hardness, polarizability, electrophilicity index, frontier molecular orbitals, molecular electrostatic potential (MEP), and electronic and bonding in order to gain knowledge and to shed some light on the nature of this compound.…”

Study on vibrational spectroscopy, molecular property, UV-VIS, HOMO-LUMO energies and MEP analysis of N-[2-(4-Bromo-benzoyl)-benzofuran-3-yl]-acrylamide monomer by DFT method

“…The B3LYP function of DFT produces results very close to the experimental ones; therefore, it is a widely accepted method, especially for organic molecules. Furthermore, DFT is very also practical to predict the experimental results (Sarojini et al, 2012;Demir and Akman, 2017;Akman, 2019).…”