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

Acta Crystallographica Section E: Crystallographic Communications

Zainuri, D.A.¹ 

[1] X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia

关键词: CRYSTAL STRUCTURE;    CHALCONE;    ABSORPTION SPECTRA;    HOMO-LUMO;    HIRSHFELD SURFACE;   

DOI  :  10.1107/S2056989018003791

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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, mol­ecules are connected into chains along [100] via weak C—H⋯π inter­actions. 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.

【 授权许可】

CC BY