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Green synthesis of tetraketones: crystal structure, DFT studies and Hirshfeld surface analysis of 2,2′-((3,4-dimethoxyphenyl) methylene) bis(3-hydroxy-5,5-dimethylcyclohex2-enone).
- Source :
-
Molecular Crystals & Liquid Crystals . 2020, Vol. 709 Issue 1, p81-97. 17p. - Publication Year :
- 2020
-
Abstract
- The present work deals with a practically efficient protocol designed for the synthesis of tetraketones using ultrasound in the presence of boric acid as the catalyst. One of the tetraketone, (3a) was confirmed by crystallographic studies. The molecules in crystal lattice are held together by weak intermolecular C–H···O, C–H···π and intramolecular O–H···O interactions. Hirshfeld surface analysis was carried out for the graphical visualization, while, the 2D fingerprint plots provide percentage contribution of each individual atom-to-atom interactions. Finally, to determine molecular electrical transport properties, we studied the energy difference between highest occupied, HOMO, and lowest unoccupied, LUMO orbitals. [ABSTRACT FROM AUTHOR]
- Subjects :
- *SURFACE analysis
*CRYSTAL structure
*BORIC acid
*CRYSTAL lattices
*ACID catalysts
Subjects
Details
- Language :
- English
- ISSN :
- 15421406
- Volume :
- 709
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Molecular Crystals & Liquid Crystals
- Publication Type :
- Academic Journal
- Accession number :
- 148425861
- Full Text :
- https://doi.org/10.1080/15421406.2020.1829308