化学
间苯二甲酸
水合物
密度泛函理论
盐(化学)
分子间力
氢键
结晶学
晶体结构
亲核细胞
基准集
单晶
基态
计算化学
分子
物理化学
有机化学
催化作用
物理
聚酯纤维
对苯二甲酸
量子力学
作者
Muhammad Ashfaq,Georgii Bogdanov,V. A. Glebov,Akbar Ali,Muhammad Nawaz Tahir,Safia Abdullah
标识
DOI:10.1016/j.molstruc.2020.129309
摘要
Pyrimethamine was previously used for malaria treatment. It is not recommended nowadays for this purpose due to the developed drug resistance. In the current research work we are reporting the synthesis of pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1) (DECH). The organic salt was synthesized from the acid base reaction of pyrimethamine and isophthalic acid. The structure of the accomplished DECH was verified unambiguously by the single crystal X-ray diffraction (SC-XRD) analysis. The SC-XRD investigation shows that the anion and cation counterparts of the organic salt form infinite 2D network due to the NH⋯O, CH⋯O and OH⋯O bonding. The weak interaction of the type CO⋯π is also assisting the strengthening of crystal lattice of the DECH. The molecular geometry of the compound in the ground state was calculated by using the density functional theory (DFT) method with 6–311++G(d,p) basis set and were compared with the experimental data. Additionally, HOMO–LUMO energy gap and molecular electrostatic potential (MEP) properties of the compound were performed at B3LYP/6–311++G(d,p) level. Hirshfeld surface analysis of the investigated DECH was used to confirm the existence, strength and order of intermolecular interactions in the compound. The title organic salt appears to be stable high reactive nucleophile.
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