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Sulfate Separation by Selective Crystallization with a Bis-iminoguanidinium Ligand
Published on: September 8, 2016
(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
Dian Alwani Zainuri1, Ibrahim Abdul Razak1, Suhana Arshad1
1X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
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.
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