Dipole Moments of the Bioactive Constituents Present in Flutab Drug by <i>Ab-Initio</i>Calculations

• 作者: Amal Alssadi Raghad Alajlani
• 来源期刊: 物理化学期刊(英文)
• 学科: 物理学
• 关键词: Flutab? DFT CALCULATIONS HF CALCULATIONS DIPOLE MOMENT
• 年，卷（期）: 2019,（4）
• 页码范围: 216-220
• 页数: 5页
• 分类号: O57

摘要

Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab®drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculations were performed at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab®drug. The Diphenhydramine compound was found to be the most stable constituent, with the lowest value of dipole moment.