Computational Study on Paracetamol Drug

Yıl 2020, Cilt: 3 Sayı: 1, 9 - 13, 20.06.2020

Lana Ahmed Rebaz Omer

Öz

Paracetamol is a drug used to relieve pain and fever. It is also known as acetaminophen and APAP. It's typically used to relieve mild to moderate pain. Gaussian software programs 09 conducted theoretical study to find Paracetamol reactivity. Density Functional Theory (DFT) on a best set 6-31++G using to determine geometrical structure and energy bandgap. Frontier molecular orbitals estimated to find the properties of the molecule. Atomic charge distribution was conformed the charge on each atom in the molecular structure. Molecular electrostatic potential evolution for the paracetamol structure and show that structures with high electronegativity.

Anahtar Kelimeler

Paracetamol, Density functional theory

Destekleyen Kurum

Firat University

Kaynakça

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