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<p>This paper presents a statistical approach based on Principal Component Analysis (PCA) applied to Fourier transform infrared (FT-IR) spectra to investigate the relative strength of intermolecular interactions in liquid crystal (LC) complexes. Liquid crystal complexes: 4-(4-Pyridyl)benzylidene-4′-n-tetradecylaniline (PyB14A): n-fluorobenzoic acid (nFBAs, where <i>n</i>&#xa0;n= 2,3, and 4) are considered for this investigation. Here, PCA is employed on the FT-IR spectral data of the pure and complex systems to analyze the vibrational frequencies and their corresponding transmittances of the functional groups. This analysis yields the principal components that reveal variations in the relative strength of intermolecular interactions within the PyB14A: nFBA complex systems. The method is applied to both the fundamental and fingerprint regions of the FT-IR spectra. The results demonstrate that PCA in combination with FT-IR spectroscopy works as an effective tool for identifying and comparing the relative strength of intermolecular interactions in hydrogen-bonded LC complexes.</p>

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Strength of the Intermolecular Interactions in Liquid Crystal Complexes Through Principal Component Analysis from FTIR Spectra

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Soma Sundar LNVH,
  • Srinivasulu Maddasani,
  • Mallika Karamcheti,
  • Sreehari Sastry Sreeramakavacham

摘要

This paper presents a statistical approach based on Principal Component Analysis (PCA) applied to Fourier transform infrared (FT-IR) spectra to investigate the relative strength of intermolecular interactions in liquid crystal (LC) complexes. Liquid crystal complexes: 4-(4-Pyridyl)benzylidene-4′-n-tetradecylaniline (PyB14A): n-fluorobenzoic acid (nFBAs, where n n= 2,3, and 4) are considered for this investigation. Here, PCA is employed on the FT-IR spectral data of the pure and complex systems to analyze the vibrational frequencies and their corresponding transmittances of the functional groups. This analysis yields the principal components that reveal variations in the relative strength of intermolecular interactions within the PyB14A: nFBA complex systems. The method is applied to both the fundamental and fingerprint regions of the FT-IR spectra. The results demonstrate that PCA in combination with FT-IR spectroscopy works as an effective tool for identifying and comparing the relative strength of intermolecular interactions in hydrogen-bonded LC complexes.