alexa Abstract | Investigation of quantum-chemical properties of paracetamol

Journal of Chemical and Pharmaceutical Research
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Abstract

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

Keywords

paracetamol, spatial structure, quantum-chemical properties, quantum-chemical properties

 
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