Molecular structural, vibrational spectra, dual descriptor, electronic transition and biological evaluations of ethyl 4‑hydroxy-3-methoxycinnamate using density functional theory

Quantum chemical, spectroscopic and bioactivity studies of pharmacologically active Ethyl 4‑hydroxy 3‑methoxy ethyl cinnamate (EHMC) were investigated. By optimizing the geometric structural parameters, it was theoretically possible to obtain the FTIR &UV–Vis absorbance of the EHMC in both protic an...

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Autors principals:	G. Bharathy, Johanan Christian Prasana, V.S. Jeba Reeda, M. Prasath, A. Manikandan
Format:	Artigo
Idioma:	Inglês
Publicat:	Elsevier 2024-06-01
Col·lecció:	Chemical Physics Impact
Matèries:	DFT NBO HOMO-LUMO Fukui function
Accés en línia:	http://www.sciencedirect.com/science/article/pii/S2667022424001026
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