化学
穆利肯种群分析
密度泛函理论
分子
氢键
结晶学
轨道能级差
晶体结构
Crystal(编程语言)
基准集
计算化学
单晶
有机化学
计算机科学
程序设计语言
作者
Ruchika Sharma,Mulveer Singh,Palthad Jayarama Srijana,. Kamal,Badiadka Narayana,B. K. Sarojini,U. Likhitha,Saminathan Murugavel,Jayakumar Mohan Raj,Rajni Kant
标识
DOI:10.1016/j.molstruc.2023.135309
摘要
A novel co-crystal of 4-Aminopyridine with p-Hydroxybenzoic acid having a water molecule (4AP:PHBA·H2O) has been synthesized using solution technique. The three-dimensional structure of 4AP:PHBA·H2O has been confirmed by single-crystal X-ray diffraction (SCXRD) and the spectral characterization has been carried out using FT-IR, 1HNMR and 13CNMR spectroscopy. The structure analysis reveals that the O−H···N, N−H···O, O−H···O and C−H···π hydrogen bonds are mainly responsible for the stabilization of crystal packing. The strong O−H···N interactions play a vital role in the formation of the crystal structure of 4AP:PHBA·H2O. The quantum chemical calculations, HOMO – LUMO energy gap, Mulliken population analysis and molecular electrostatic potential map have been performed using Hartree Fock (HF) and density functional theory (DFT) methods with 6–311+G(d,p) basis set level. The non-covalent interactions present in the structure have been examined quantitatively using the Hirshfeld surface and fingerprint plot analysis. The water molecule connects the crystal structure by acting as a donor and acceptor. The contribution of C−H···π interactions is 35%, the maximum contribution, however, comes from H−H contacts (40%). The compound shows an encouraging antibacterial activity against the bacterial pathogens S. aureus, E. coli, P. aeruginosa, when compared with the standard antibiotic ciprofloxacin drug.
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