Exploring the effects of temperature and solvent polarity on the molecular structure, thermodynamic features, and photophysical properties of pyrazole: A DFT and TD-DFT approach
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DOI: 10.1063/5.0280338
Abstract: This study explored how temperature and solvent polarity influence the structural, electronic, thermodynamic, and spectroscopic properties of pyrazole, a five-membered aromatic compound known for its biological activities. Semiempirical (PM3), Hartree–Fock (HF/aug-cc-pVDZ), and density functional theory… read more here.
Keywords: properties pyrazole; solvent polarity; exploring effects; dft ... See more keywords