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<p>The chemical compound potassium hydrogen phthalate malonic acid (PHPM) has optically active purposes. The basic reactive characteristics of the PHPM molecule have been computationally explored and spectroscopically described by a mixture of density functional theory (DFT) computations. The n → π* transition causes the molecule to create a unique peak at 285&#xa0;nm, which is the strongest band. The title molecule is stabilized overall by the intramolecular hyper conjugation interaction between the σ and π electrons of C–C and the anti-C–C bond in the ring. After the vibrational spectrum analysis by PHPM, the stretching wave number of the various spectral features shows a red shift because to intermolecular hydrogen bonding. Additionally, analyses of localized orbital locator (LOL), electron localization function (ELF), and frontier molecular orbitals (FMO) were carried out. For the purpose of optics, the NLO activity of the chemical has been theoretically examined and the lowest binding energy computed. Through the investigation of optical activity, it has been taken into account.</p>

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Scrutiny and progress of optical activity using crystallographic, spectroscopic and topological analysis of potassium hydrogen phthalate malonic acid—A DFT approach

  • 期刊论文

  • 发表日期：

    2025年6月30日

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  • J. S. Reshma,
  • T. Joselin Beaula,
  • R. S. Bemina,
  • R. Suja

摘要

The chemical compound potassium hydrogen phthalate malonic acid (PHPM) has optically active purposes. The basic reactive characteristics of the PHPM molecule have been computationally explored and spectroscopically described by a mixture of density functional theory (DFT) computations. The n → π* transition causes the molecule to create a unique peak at 285 nm, which is the strongest band. The title molecule is stabilized overall by the intramolecular hyper conjugation interaction between the σ and π electrons of C–C and the anti-C–C bond in the ring. After the vibrational spectrum analysis by PHPM, the stretching wave number of the various spectral features shows a red shift because to intermolecular hydrogen bonding. Additionally, analyses of localized orbital locator (LOL), electron localization function (ELF), and frontier molecular orbitals (FMO) were carried out. For the purpose of optics, the NLO activity of the chemical has been theoretically examined and the lowest binding energy computed. Through the investigation of optical activity, it has been taken into account.