Theoretical Study of the Stability of Acetylcholine Based on Molecular Orbital Theory using Density Functional Theory

Some molecules in nature have a positive or negative charge. One such molecule is acetylcholine. Acetylcholine positively charged that responsible for Alzheimer's disease. This study evaluated acetylcholine through six simple based on the ionization potential and HOMO-LUMO gap obtained from density functional theory calculation. The calculation results showed could explain stability of other molecules. As result, has same properties as five Meanwhile, one opposite to