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Solvent polarity, structural and electronic properties with different solvents and biological studies of 3,3,5-triphenylfuran-2(3H)-one- cancers of the blood cells by Sheryl Cherian Parakkal; Riya Datta; A. Saral; S. Muthu; Ahmad Irfan; A. Jeelani is a Chemical Engineering article available to read on EtoBox.

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The current work comprises synthesis, characterization and computational evaluation on 3,3,5-triphenylfuran-2(3H)-one with density functional theory (DFT) as the underlying principle. The theoretical optimized structure and corresponding geometrical parameters were obtained. Multiwfn 3. 8 was employed to conduct topological investigations such as R D G, E L F, L O L, and charge transfer analyses, which are used to identify the excited states, non-covalent interactions and important bonding regions in the molecule. Effect of solvents on the variation in molecular properties were studied with different polar solvents, with the IEFPCM model, as furanones interact with more polar solvents. The solvation studies were shown to impact on F M O, UV, M E P, and NLO analysis and thus between gas and solvent phases, a variation is observed in the properties under study. N B O studies were analysed to identify the natural bond orbitals within the molecule that contribute the maximum to the stabilization energy of the title compound. Pharmacological evaluation using readily available online tools that include SwissADME, Pre-ADMET, GUSAR, and ADMETLab 2.0 to determine the medicinal chemistry pro

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Author

Sheryl Cherian Parakkal; Riya Datta; A. Saral; S. Muthu; Ahmad Irfan; A. Jeelani

Publisher

Elsevier BV

Published

2022

Language

EN

Field

Chemical Engineering (Physical Sciences)