Title of article
5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations
Author/Authors
Duangthongyou, Tanwawan Department of Chemistry and Center of Excellent for Innovation in Chemistry - Faculty of Science, Thailand , Rattanakam, Ramida Department of Chemistry - Faculty of Science - Kasetsart University, Thailand , Chainok, Kittipong Materials and Textile Technology - Faculty of Science - and Technology, Thammasart University, Thailand , Suramitr, Songwut Center of Nanotechnology - Department of Chemistry - Faculty of Science - Kasetsart University, Thailand , Tuntulani, Thawatchai Supramolecular Chemistry Research Unit - Department of Chemistry - Faculty of Science - Chulalongkorn University, Thailand , Rattanakam, Ramida Department of Chemistry - Faculty of Science - Kasetsart University, Thailand
Pages
10
From page
1
To page
10
Abstract
The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away from the plane of methylphenyl bridging unit in opposite directions. The three-dimensional arrangement in the crystal is mainly stabilized by weak hydrogen bonds between the sulfonyl oxygen atoms and the hydrogen atoms from the N-methyl groups. Stacking of the dansyl group is not observed. From the DFT calculations, the HOMO–LUMO energy gap was found to be 2.99 eV and indicates n→π* and π→π* transitions within the molecule.
Keywords
crystal structure , dansyl unit , 3,5-dihydroxytoluene , hydrogen bonds , DFT calculations
Journal title
Acta Crystallographica Section E: Crystallographic Communications
Serial Year
2019
Record number
2628454
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