Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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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.