Hirshfeld surface analysis, experimental and theoretical evaluation of a new monohydrated organic salt of 2-amino-4‑hydroxy-6-methylpyrimidine (AHMP) and 4-acetamidobenzoic acid (AMBA) for nonlinear optical applications

• Published in: Journal of molecular structure 2024-10, Vol.1314, p.138713, Article 138713
• Main Authors: Raish, Mohd, Alam, Mohammad Jane, Mehkoom, Mohd, Sultan, Ahmad, Musheer, Afzal, S.M., Ahmad, Shabbir
• Format: Article
• Language: English
• Subjects: AHMP+.AMBA; DFT; FTIR; Hirshfeld surface; TD-DFT; TG-DTA
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2024.138713

•The AHMP+.AMBA− compound was synthesized by the slow evaporation technique.•The present compound was characterized by SCXRD, FTIR and DFT analyses.•The O⋅⋅⋅H and H⋅⋅⋅H contacts are observed as significant interactions.•TG and DTA analyses show thermal stability up to 168 ºC of the present salt.•AHMP+.AMBA− is suitable for the fabrication of optoelectronic and photonic devices. The organic crystal (AHMP+.AMBA−) of the AHMP and AMBA organic compounds was successfully synthesized and grown by the slow evaporation solution process. The present work focuses on the crystal structure, Hirshfeld surface, spectroscopic and DFT analyses of the title salt. The crystal geometry of AHMP+.AMBA− monohydrated salt was characterized by the single-crystal XRD technique. The synthesized salt crystallizes in the triclinic crystal system and P-1 space group. The identification of the functional groups of the compound has been done by FTIR spectroscopy and DFT/B3LYP-D3/6–311++G(d,p) level of theory. Further, Hirshfeld surface mapping and its associated two-dimensional fingerprint plots predict that the O⋅⋅⋅H and H⋅⋅⋅H interactions are dominant for stabilizing the crystal structure. TG-DTA reveals the crystal is thermally stable up to 168 ºC. The optical studies have been performed by the time-dependent DFT (TD-DFT) and UV–Vis spectroscopic methods. Moreover, the Z-scan experiment has been done to obtain third-order NLO properties. Additionally, the HOMO-LUMO energy gap, MEP maps and theoretical NLO parameters have also been calculated. [Display omitted]