Investigation of quantum-chemical properties of paracetamol

A. O. Syrovaya; O. L. Levashova; S. V. Andreeva

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

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Investigation of quantum-chemical properties of paracetamol

Author(s): A. O. Syrovaya, O. L. Levashova and S. V. Andreeva

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.

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