A DENSITY FUNCTIONAL THEORY STUDY BASED ON MONOLIGNOLS: MOLECULAR STRUCTURE, HOMO-LUMO ANALYSIS, MOLECULAR ELECTROSTATIC POTENTIAL

摘要

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.