Green approach for the synthesis of xanthenedione derivatives: crystal structure, DFT, and Hirshfeld surface analysis. Issue 1 (22nd November 2021)

• Record Type: Journal Article
• Authors: Shashi, R.; Begum, Noor Shahina; Panday, Anoop Kumar; Foro, Sabine
• Is Part Of: Molecular crystals and liquid crystals. Volume 730:Issue 1(2022)
• Page Start: 35
• Page End: 51
• Publication Date: 2021-11-22
• Subjects: Boric acid -- crystal structure -- DFT studies -- Hirshfeld surface analysis -- xanthenediones; Molecular crystals -- Periodicals; Liquid crystals -- Periodicals; Liquid crystals; Molecular crystals; Periodicals; 548
• DOI: 10.1080/15421406.2021.1946350
• Languages: English
• ISSNs: 1542-1406

Abstract

Abstract: A rapid and green approach for the synthesis of xanthenediones. This approach has many advantages such as environmentally friendly procedure, excellent yields, and short duration. The products were further confirmed by X-ray crystallography. The compounds 3a and 3b crystallize in space group P 21 / c and Pbca . The structures are stabilized by C–H···O and O–Hˑˑˑ O hydrogen bonds. Further, DFT and Hirshfeld surface analysis was carried out to visualize and explore several short intermolecular interactions on the molecular surface. The 2-D fingerprint plot provided the percentage contribution of each individual interactions with 61.9%, 64.0% overall contacts for the compounds 3a and 3b, respectively.