Investigation of quantum-chemical properties of paracetamol
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Date
2015
Authors
Syrovaya, Anna
Levashova, Olga
Andreeva, Svetlana
Journal Title
Journal ISSN
Volume Title
Publisher
Iaipur, India
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, PolakRibiere algorithm. We have determined the distance between atoms, total charge density, characteristics of
molecular orbitals (HOMO, LUMO) of paracetamol molecule.
Description
Keywords
Paracetamol, spatial structure, quantum-chemical properties
Citation
Syrovaya A. O. Investigation of quantum-chemical properties of paracetamol / А. O. Syrovaya, O. L. Levashova, S. V. Andreeva // Journal of Chemical and Pharmaceutical Research. – 2015. – № 7 (1). – P. 307–311.