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<p>The novel hydrogen-bond liquid crystal complex is prepared through the molecular assembly of citraconic acid and 4-hexyloxybenzoic acid (6OBA). The mesogenic phases (N and Sm G) behavior and thermal characteristics are systematically investigated using polarizing optical microscope and differential scanning calorimetry. The hydrogen bond between the compounds is validated by a characteristic bathochromic shift (239&#xa0;cm<sup>−1</sup>) observed in the Fourier-transform infrared spectroscopy. Furthermore, density functional theory (DFT) is employed to evaluate the optimized geometry, frontier molecular orbital, molecular electrostatic potential and interaction region indicator. The experimental findings and theoretical calculations are in strong agreement, thereby validating the proposed molecular interactions and confirming the stability of the CTA + 6OBA (1:2) HBLC complex. Further structural and electronic properties of title HBLC complex is evaluated DFT calculations. The increasing softness (0.2084&#xa0;eV) of the HBLC complex while compared to its constituents confirm the soft nature of the HBLC complex.</p> Graphical abstract <p></p>

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Hydrogen-bond liquid crystal complex: Mesophase behaviour and DFT insights

  • 期刊论文

  • 发表日期：

    2026年7月7日

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  • N. Meera Mohideen,
  • V. N. Vijayakumar,
  • A. Kiranisha

摘要

The novel hydrogen-bond liquid crystal complex is prepared through the molecular assembly of citraconic acid and 4-hexyloxybenzoic acid (6OBA). The mesogenic phases (N and Sm G) behavior and thermal characteristics are systematically investigated using polarizing optical microscope and differential scanning calorimetry. The hydrogen bond between the compounds is validated by a characteristic bathochromic shift (239 cm−1) observed in the Fourier-transform infrared spectroscopy. Furthermore, density functional theory (DFT) is employed to evaluate the optimized geometry, frontier molecular orbital, molecular electrostatic potential and interaction region indicator. The experimental findings and theoretical calculations are in strong agreement, thereby validating the proposed molecular interactions and confirming the stability of the CTA + 6OBA (1:2) HBLC complex. Further structural and electronic properties of title HBLC complex is evaluated DFT calculations. The increasing softness (0.2084 eV) of the HBLC complex while compared to its constituents confirm the soft nature of the HBLC complex.

Graphical abstract