DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone
文摘
Experimental spectroscopic results are in good agreement with theoretical calculations. AIM calculations, shows the presence of four weak intramolecular hydrogen bonds. Global electrophilicity index (ω) of 7.986 eV shows molecule to be a strong electrophile. First static hyperpolarizability (β0) of 189.09 × 10−30 esu indicates excellent NLO response. Molecular docking results suggests title molecule to be a potential kinase inhibitor.