Green approach for the synthesis of xanthenedione derivatives: crystal structure, DFT, and Hirshfeld surface analysis

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 P2 1 /c...

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Published inMolecular Crystals and Liquid Crystals Vol. 730; no. 1; pp. 35 - 51
Main Authors Shashi, R., Begum, Noor Shahina, Panday, Anoop Kumar, Foro, Sabine
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 22.11.2021
Taylor & Francis Ltd
Subjects
Boric acid
Crystal structure
Crystallography
DFT studies
Hirshfeld surface analysis
Hydrogen bonds
Surface analysis (chemical)
Synthesis
xanthenediones
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Summary: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 P2 1 /c and Pbca. The structures are stabilized by C-H···O and O-HˑˑˑO 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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 14
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2021.1946350