AB INITIO and DFT Studies of Properties of Pyrimethamine-Sulfadoxine

We have used AB initio and DFT Studies of the physico-chemical Properties of the malaria drugs Pyrimethamine and Sulfadoxine. In the first partwe have briefly look on the history of malaria its cause and its effects to the society. The Raman Effect the Raman Intensity and the variation of the total electron energy with polarizability and dipole moment have equally been studied. Also polarizability and hyperpolarizability are very useful in Pharmacology where they are used as descriptors in quantitative structural activity relationship (QSAR) and drug design. In next part we have first of all presented an introductory over view of the theory underlying ab-initio electronic structure methods and density functional theory method. Secondly we have described briefly the computer code used in obtaining the results we have presented in this work geometric optimization and frequency optimization. Finally in the last part we have presented and discussed the results.