Acta Crystallogr C Struct Chem 2021 06 26;77(Pt 6):299-311. Epub 2021 May 26.
Department of Physics, S.D.N.B. Vaishnav College for Women, Chromepet, Chennai 600 044, India.
Three isatin derivatives, namely, 1-allyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, CHNO, 1-ethyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, CHNO, and 5-bromo-3-hydroxy-1-methyl-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, CHBrNO, were synthesized, crystallized by the slow-evaporation technique, characterized by H and C NMR spectroscopy, and analysed by the single-crystal X-ray diffraction (XRD) method. Quantum chemical parameters, such as the energy of the highest occupied molecular orbital, energy of the lowest unoccupied molecular orbital, energy gap, electronic energy, ionization potential, chemical potential, global hardness, global softness and electrophilicity index, were calculated. The druglikeness and bioactivity scores of the compounds were calculated. Read More