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(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study.

ABSTRACT: The title compound, C₃₁H₂₀O, was synthesized using a Claisen-Schmidt condensation. The enone group adopts an s-trans conformation and the anthracene ring systems are twisted at angles of 85.21 (19) and 83.98 (19)° from the enone plane. In the crystal, mol-ecules are connected into chains along [100] via weak C-H⋯π inter-actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.

SUBMITTER: Zainuri DA

PROVIDER: S-EPMC5946975 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study.

Zainuri Dian Alwani DA Razak Ibrahim Abdul IA Arshad Suhana S

Acta crystallographica. Section E, Crystallographic communications 20180309 Pt 4

The title compound, C31H20O, was synthesized using a Claisen-Schmidt condensation. The enone group adopts an s-trans conformation and the anthracene ring systems are twisted at angles of 85.21 (19) and 83.98 (19)° from the enone plane. In the crystal, mol-ecules are connected into chains along [100] via weak C-H⋯π inter-actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT ...[more]

PMID: 29765753

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