化学
共晶
密度泛函理论
正交晶系
单晶
结晶学
吸收光谱法
Crystal(编程语言)
红外光谱学
晶体结构
物理化学
计算化学
分析化学(期刊)
分子
氢键
有机化学
光学
物理
程序设计语言
计算机科学
作者
Mohammad Raish,Shabbir Ahmad,Musheer Ahmad,Shabbir Ahmad
标识
DOI:10.1016/j.molstruc.2023.135975
摘要
A newly synthesized organic cocrystal (AHMP.DMBA) of 2-amino-4-hydroxy-6-methylpyrimidine (AHMP) and 2,4-dimethylbenzoic acid (DMBA) was successfully grown by the slow evaporation method. The current report focuses on the molecular structure, vibrational study, thermal analysis and electronic properties of the grown crystal. The crystal structure analysis of AHMP.DMBA cocrystal was done by single crystal X-ray diffraction (SCXRD) technique. The given cocrystal crystallizes in the orthorhombic system space group Pnma. 3D Hirshfeld surface map and its associated 2D fingerprint plots have been generated for understanding the noncovalent interactions which stabilized the crystal pacing. Further, FTIR and DFT method at B3LYP-D3/6-311++G(d,p) theory level has been used to examine the vibrational modes present in the synthesized complex. The observed and simulated 13C and 1H NMR spectral analyses have also supported the structural analysis. The experimental absorption spectra and optical band gap are obtained by UV-Vis absorption spectroscopy and the theoretical spectrum is computed using time dependent density functional theory (TD-DFT) method. The thermal profiles of the given sample have been recorded by thermal gravimetric/differential thermal analysis (TG/DTA). Additionally, the molecular properties i.e., HOMO-LUMO, MEP and non-linear optical parameters are also discussed.
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