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

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-HO and Cph-HO 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.

Automated summary

In this study, a novel compound, 2,7-dimethoxy-3-(4-methoxyphenyl)-3-methylchroman-4-one, was synthesized in high yield as a racemic mixture using a one-pot procedure. Various analytical techniques, including NMR, CHN-EA, FT-IR, UV-vis, and XRD-crystal examinations, were employed for characterization. The XRD investigation revealed the presence of distinct synthons formed through short interactions involving CMe-HO and Cph-HO. The calculated optical energy from Tauc's relation was compared to theoretical values obtained from HOMO/LUMO and density of state (DOS) calculations.