Original Articles: 2015 Vol: 7 Issue: 1
Investigation of quantum-chemical properties of paracetamol
Paracetamol is a widely used drug in medical practice. We have studied the quantum-chemical properties of paracetamol,which are vital for understanding of mechanisms of biological and pharmacological activity at a molecular level. The geometry optimization for paracetamol molecule was performed by PM3 method, Polak- Ribiere algorithm. We have determined the distance between atoms, total charge density, characteristics of molecular orbitals (HOMO, LUMO) of paracetamol molecule.