Theoretical Investigation of Two Antiemetic Drugs at DFT Level

Abstract

The geometries and the bonding properties have been predicted for two antiemetic drugs using Density Functional Theory method (DFT). Mulliken population and frontier molecular orbital analysis with the determination of the physicochemical properties was performed using the Amsterdam Density Functional package (ADF). To calculate the exchange-correlation energy, the Generalized Gradient Approximation of Becke-Perdew (GGA-BP) was used. The most important finding is the still acceptable reliability of this method in predicting the physicochemical properties for the two organic drugs used in this study. The theoretical results obtained from the ADF software are compared with experimental ones obtained from literature. It was showed that the calculated properties were satisfactorily close to the experimental ones.