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<p>This article focuses on a thorough investigation of the temperature-dependent Raman spectroscopic study of a CB6O.O8 dimeric liquid crystal. Quantum–mechanical density functional theory is used to observe theoretical Raman spectra and compare them with experimentally measured results at room temperature. The main objective of this work is to investigate how changes in temperature affect the phase transitions of the compound, molecular reconfigurations, and vibrational properties within the spectral region. This article explores changes in various properties of Raman spectra with respect to temperature, including peak position, integral intensity, linewidth, area, and height, as well as phase transitions of this compound, including crystal, twist-bend nematic, nematic, and isotropic phases. These results reveal that the molecules interact in a manner that depends on the order parameter, and that the structure of the CB6O.O8 dimer liquid crystal changes with temperature. This information provides valuable insights into molecular dynamics and the potential applications of liquid crystals in diverse fields, such as smart materials and advanced display technologies.</p>

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Temperature-dependent Raman spectroscopy and density functional theory analysis of CB6O.O8 dimeric liquid crystal exploration

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年6月18日

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  • Manoj Vishwakarma,
  • Ranjeet Vishwakarma,
  • Adrish Chakraborty,
  • Corrie T. Imrie,
  • Debanjan Bhattacharjee

摘要

This article focuses on a thorough investigation of the temperature-dependent Raman spectroscopic study of a CB6O.O8 dimeric liquid crystal. Quantum–mechanical density functional theory is used to observe theoretical Raman spectra and compare them with experimentally measured results at room temperature. The main objective of this work is to investigate how changes in temperature affect the phase transitions of the compound, molecular reconfigurations, and vibrational properties within the spectral region. This article explores changes in various properties of Raman spectra with respect to temperature, including peak position, integral intensity, linewidth, area, and height, as well as phase transitions of this compound, including crystal, twist-bend nematic, nematic, and isotropic phases. These results reveal that the molecules interact in a manner that depends on the order parameter, and that the structure of the CB6O.O8 dimer liquid crystal changes with temperature. This information provides valuable insights into molecular dynamics and the potential applications of liquid crystals in diverse fields, such as smart materials and advanced display technologies.