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<p>This study explores the thermodynamic, electronic, nonlinear optical, and spectroscopic (IR, UV–Vis, Raman) of dihydroxyanthraquinone (aloe-emodin), trihydroxyanthraquinone (emodin), and anthranol, using Density Functional Theory (DFT) with the B3LYP, B3PW91, and CAM-B3LYP methods via Gaussian 09 software with the 6-311G(d,p) basis set. Analysis of the thermodynamic properties shows that the three molecules are stable in their ground state. The energy gaps, as revealed by the B3LYP and B3PW91 functionals, indicate that the three molecules are good semiconductors, with a significant improvement in the energy gap upon doping with potassium or lithium. Lithium doping reduces the energy gap more markedly than potassium doping, while all three molecules possess antioxidant characteristics. The nonlinear optical properties indicate that the first-order static hyperpolarizability values for the molecules, both doped and undoped, are higher than those of urea, suggesting their potential in the development of nonlinear materials. Analysis of the reactivity descriptors reveals that all three compounds are considered hard, as their hardness values are greater than their softness values (η &gt; S), with aloe-emodin proving to be more reactive and electrophilic than emodin and anthranol. The UV–Vis spectra indicate that both doped and undoped molecules absorb in the visible range.</p>

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Investigating the physicochemical properties of anthranol, emodin, and aloe-emodin: DFT and TD-DFT analysis of undoped and lithium/potassium-doped molecules in gas phase and solution

  • 期刊论文

  • 发表日期：

    2025年9月4日

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  • Magloire Benjamin Osse,
  • Martin Thierry Ottou Abe,
  • Yannick Tadjouteu Assatse,
  • Ariel Teyou Ngoupo,
  • Jean-Marie Bienvenu Ndjaka

摘要

This study explores the thermodynamic, electronic, nonlinear optical, and spectroscopic (IR, UV–Vis, Raman) of dihydroxyanthraquinone (aloe-emodin), trihydroxyanthraquinone (emodin), and anthranol, using Density Functional Theory (DFT) with the B3LYP, B3PW91, and CAM-B3LYP methods via Gaussian 09 software with the 6-311G(d,p) basis set. Analysis of the thermodynamic properties shows that the three molecules are stable in their ground state. The energy gaps, as revealed by the B3LYP and B3PW91 functionals, indicate that the three molecules are good semiconductors, with a significant improvement in the energy gap upon doping with potassium or lithium. Lithium doping reduces the energy gap more markedly than potassium doping, while all three molecules possess antioxidant characteristics. The nonlinear optical properties indicate that the first-order static hyperpolarizability values for the molecules, both doped and undoped, are higher than those of urea, suggesting their potential in the development of nonlinear materials. Analysis of the reactivity descriptors reveals that all three compounds are considered hard, as their hardness values are greater than their softness values (η > S), with aloe-emodin proving to be more reactive and electrophilic than emodin and anthranol. The UV–Vis spectra indicate that both doped and undoped molecules absorb in the visible range.