Mol­ecular structure, DFT studies and UV–Vis absorption of two new linear fused ring chalcones: (E)-1-(anthracen-9-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-(anthracen-9-yl)-3-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one

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: CHALCONE;    ANTHRACENE;    CRYSTAL STRUCTURE;    DFT;    UV-VIS;   

DOI  :  10.1107/S205698901800974X

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The title compounds, C24H18O2 and C24H17FO2, were synthesized using the Claisen–Schmidt condensation method and characterized by UV–Vis spectroscopy. Weak inter­molecular C—H⋯O, C—H⋯π and π–π hydrogen-bonding inter­actions help to stabilize the crystal structures of both compounds. The geometrical parameters obtained from the mol­ecular structure were optimized using density functional theory (DFT) calculations at the B3LYP/6–311++G(d,p) level, showing a good correlation with the experimental results. The small HOMO–LUMO energy gaps of 3.11 and 3.07 eV enhances the non-linear responses of these mol­ecular systems.

【 授权许可】

CC BY