磺胺美拉嗪
从头算
化学
分子
计算化学
密度泛函理论
粘结长度
二面角
从头算量子化学方法
氢键
物理化学
结晶学
有机化学
磺胺嘧啶
生物化学
抗生素
作者
Neda Hazhir,Farhoush Kiani,Hasan Tahermansouri,Saraei Ghorbani-Hasan Azade,Fardad Koohyar
出处
期刊:Journal of the Mexican chemical society
[Sociedad Quimica de Mexico, A.C.]
日期:2018-05-25
卷期号:62 (1)
被引量:4
标识
DOI:10.29356/jmcs.v62i1.575
摘要
The acid-ionization constant (pK<sub>a</sub>) is an important physico-chemical property of molecules. In this research work, the ab initio and density functional theory (DFT) methods, in combination with the polarized continuum model (PCM), were used to calculate the acid-ionization constant of sulfamethazine (SMZ) and sulfamerazine (SMR) solved in water. For these molecules, the calculated pK<sub>a</sub> value is in relatively good agreement with the experimental one. Also, in these calculations some structural properties such as dihedral angle between the indicated atoms: D, bond lengths between the indicated atoms: d, Bohr radius: a˳, intermolecular hydrogen bond: IHB, and total atomic charge: au have been determined. These data can be used in nano drug modeling of sulfamethazine and sulfamerazine.
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