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<p>The 1,2-dimethyl-1H-imidazol-3-ium-4-carboxybutanoate (1,2DIC) organic crystal crystallizes in the orthorhombic crystal system with the space group Pna21. A DFT technique using the B3LYP/6–311 +  + G (d,p) basis set was utilized to determine the structural parameters and vibrational values of the formed crystal. Hirshfeld surface (HF) analysis was used to determine the intermolecular interactions of the 1,2DIC molecule. The 1,2DIC molecule’s vibrational assignments have been identified by vibrational analysis. HOMO and LUMO values were used to determine the 1,2DIC molecule’s chemical stability. The Mulliken population and the molecular electrostatic potential (MEP) values are used to analyze the chemically active portions of 1,2DIC. The connection between charge transfer and molecule stabilization is identified using the NBO analysis. The 1,2DIC crystal’s thermal stability was assessed using the TG/DSC curves. Between 400 and 600&#xa0;nm, the photoluminescence (PL) emission was observed. The Kurtz powder SHG test was utilized to verify the 1,2DIC crystal’s SHG behavior. This work is motivated by the increasing demand for efficient, thermally stable, and environmentally benign organic nonlinear optical (NLO) materials. To my knowledge, this is the first theoretical and experimental characterization of the 1,2DIC crystal for potential NLO applications. The theoretical and experimental results demonstrate that 1,2DIC is a promising candidate for future development in organic NLO materials, with potential applications in optoelectronic and photonic devices.</p>

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Growth, structural, optical, thermal, and computational analyses of 1,2-dimethyl-1H-imidazol-3-ium-4-carboxy butanoate (1,2DIC) crystal for nonlinear optical applications

  • 期刊论文

  • 发表日期：

    2025年6月8日

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  • K. Karthika,
  • K. Jenifer,
  • K. S. Dhivya

摘要

The 1,2-dimethyl-1H-imidazol-3-ium-4-carboxybutanoate (1,2DIC) organic crystal crystallizes in the orthorhombic crystal system with the space group Pna21. A DFT technique using the B3LYP/6–311 +  + G (d,p) basis set was utilized to determine the structural parameters and vibrational values of the formed crystal. Hirshfeld surface (HF) analysis was used to determine the intermolecular interactions of the 1,2DIC molecule. The 1,2DIC molecule’s vibrational assignments have been identified by vibrational analysis. HOMO and LUMO values were used to determine the 1,2DIC molecule’s chemical stability. The Mulliken population and the molecular electrostatic potential (MEP) values are used to analyze the chemically active portions of 1,2DIC. The connection between charge transfer and molecule stabilization is identified using the NBO analysis. The 1,2DIC crystal’s thermal stability was assessed using the TG/DSC curves. Between 400 and 600 nm, the photoluminescence (PL) emission was observed. The Kurtz powder SHG test was utilized to verify the 1,2DIC crystal’s SHG behavior. This work is motivated by the increasing demand for efficient, thermally stable, and environmentally benign organic nonlinear optical (NLO) materials. To my knowledge, this is the first theoretical and experimental characterization of the 1,2DIC crystal for potential NLO applications. The theoretical and experimental results demonstrate that 1,2DIC is a promising candidate for future development in organic NLO materials, with potential applications in optoelectronic and photonic devices.