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5-Methyl-1,3-phenyl-ene bis-[5-(di-methyl-amino)-naphthalene-1-sulfonate]: crystal structure and DFT calculations.

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 methyl-phenyl 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??* and ???* transitions within the mol-ecule.

SUBMITTER: Duangthongyou T

PROVIDER: S-EPMC6659316 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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5-Methyl-1,3-phenyl-ene bis-[5-(di-methyl-amino)-naphthalene-1-sulfonate]: crystal structure and DFT calculations.

Duangthongyou Tanwawan T Rattanakam Ramida R Chainok Kittipong K Suramitr Songwut S Tuntulani Thawatchai T Wannalerse Boontana B

Acta crystallographica. Section E, Crystallographic communications 20190628 Pt 7

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 methyl-phenyl bridging unit in opposite directions. The three-dimensional arrangement in the crystal is mainly stabilized by weak hydrogen bonds between the sulfonyl oxygen ...[more]

PMID: 31392029

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