Structural Analysis of Epinephrine by Combination of Density Functional Theory and Hartree-Fock Methods

In this study, we built a model to predict the structure and chemical properties of epinephrine using Density Functional Theory (DFT) Hartree-Fock (HF) methods, as methods currently playing significant role in computational quantum theories. model, six basis sets DFT HF were used calculate bandgap energies, which set 6-311++G found be optimal set, difference between minimum. The was further characterize most stable molecular geometry epinephrine, well characteristics. Then, B3LYP/6-31G(d,p) applied on investigate energy highest occupied orbital (EHOMO), lowest unoccupied (ELUMO), gap (ΔE = ELUMO - EHOMO) dipole moment (μ). fraction transferred electrons (ΔN) also calculated, determined interaction iron surface compound. Corrosion inhibitor behavior can therefore predicted from calculated data without an experimental study. findings calculations show good relation organic-based corrosion inhibitors parameters process. parametrization stimulation optimized study activity any compound with known formula.