ArticleMolecules (Basel, Switzerland)2023
Crystal Structure, Photophysical Study, Hirshfeld Surface Analysis, and Nonlinear Optical Properties of a New Hydroxyphenylamino Meldrum's Acid Derivative.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Carboxylate-Ligand-Based Coordination Polymers and Metal Complexes: From Structural Diversity and Supramolecular Descriptors to Function-Oriented Design.Molecules (Basel, Switzerland) · 2026Review
- Theoretical study on the formation of Criegee intermediates from ozonolysis of CH≡CCHJournal of molecular modeling · 2026Article
- Theoretical study on the generation of Criegee intermediates from the ozonolysis of trifluoropropene (CFRSC advances · 2025Article
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4 authors.
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Abstract
The structural, photophysical, and vibrational properties of a new hydroxyphenylamino Meldrum's acid derivative, 3-((2-hydroxyphenylamino)methylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione (HMD), were studied. The comparison of experimental and theoretical vibrational spectra can help understand basic vibration patterns and provides a better interpretation of IR spectra. The UV-Vis spectrum of HMD was computed using density functional theory (DFT)/B3LYP/6-311 G(d,p) basis set in the gas state, and the maximum wavelength was in accord with the experimental data. The molecular electrostatic potential (MEP) and Hirshfeld surface analysis confirmed O(1)-H(1A)···O(2) intermolecular hydrogen bonds in the HMD molecule. The natural bond orbital (NBO) analysis provided delocalizing interactions between π→π* orbitals and n→σ*/π* charge transfer transitions. Finally, the thermal gravimetric (TG)/differential scanning calorimeter (DSC) and the non-linear optical (NLO) properties of HMD were also reported.
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