Synthesis, crystal structure, physicochemical of new (±)-2,7-dimethoxy-3-(4-metho-xyphenyl)-3-methylchroman-4-one: DFT, Hirshfeld, optical and TD-DFT/DFT analysis
- Publication Type
- Original research
- Authors
Abstract
In a one-pot procedure, the novel 2,7-dimethoxy-3-(4-methoxyphenyl)-3-methylchroman-4-one was synthesized in high yield as a racemic combination by reacting 7,4′-dimethoxyisoflavone with NaOMe and iodomethane under inert atmosphere. NMR, CHN-EA, FT-IR, UV–vis, and XRD-crystal examinations were used to identify the target chemical. DFT-structural optimization and XRD were consistent. XRD investigation revealed that the molecule generated a number of CMe-H.....O and Cph-H.....O short interactions, resulting in the formation of two distinct types of synthons. The experimental XRD-packing data matched the values of molecular electronic potential (MEP), MAC/NBA, and Hirshfeld surface (HSA). The observed optical energy calculated from Tauc's relation was compared to the HOMO/LUMO and density of state (DOS) computations. Tauc's observed optical energy relationship was compared to its DOS and HOMO/LUMO theoretical values.
- Title
- Ismail
- Publisher
- warad
- Publisher Country
- Palestine
- Publication Type
- Prtinted only
- Volume
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- Year
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- Pages
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