Synthesis, spectroscopic investigations (FT-IR, NMR, UV–Vis, and TD-DFT), and molecular docking of (E)-1-(benzo[d][1, 3]dioxol-6-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
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DOI: 10.1016/j.molstruc.2016.10.005
Abstract: Abstract The compound ( E )-1-(benzo [ d ] [1, 3] dioxol-6-yl)-3-(6-methoxy naphthalen-2-yl) prop-2-en-1-one (AKN) was synthesized and characterized by FT-IR, NMR, and UV–Vis spectrometer. The optimized molecular geometry, bond lengths, bond angles, atomic charges,… read more here.
Keywords: nmr vis; benzo dioxol; prop one; compound ... See more keywords
Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV–Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer)
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DOI: 10.3390/molecules28052116
Abstract: For many decades, uracil has been an antineoplastic agent used in combination with tegafur to treat various human cancers, including breast, prostate, and liver cancer. Therefore, it is necessary to explore the molecular features of… read more here.
Keywords: molecular docking; quantum computational; computational spectroscopic; hirshfeld surface ... See more keywords