Abstract:The biologically active (E)-3-(furan-2-yl)methylene-indoline-2-one (I) is studied, in the gas phase, C 6 H 6 , C 2 H 4 Cl 2 , EtOH, MeNO 2 , DMSO, and H 2 O using the self-consistent reaction field (SCRF)-density functional theory (DFT). This species has been used in tumor growth, metastasis, and angiogenesis. A mainly interesting issue is the solvent effect on the stability, geometry, and energy of intermolecular hetero-Diels-Alder cycloaddition of I with C 20 to yield drug delivery (I a ). By optimization of… Show more
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