A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties.
J Phys Chem A
; 123(40): 8632-8643, 2019 Oct 10.
Article
em En
| MEDLINE
| ID: mdl-31525043
ABSTRACT
The application of organic crystals on nonlinear optical (NLO) materials has been increasing in recent years, and compounds like chalcones are interesting due to their significant third-order nonlinear properties. Hereof, we describe the synthesis, molecular structure, supramolecular arrangement, and theoretical calculations for a bromine-chalcone 3-(4-bromophenyl)-1-[3-(2-oxo-2-phenylethoxy)phenyl]-propenone (BC), which crystallized into noncentrosymmetric space group Pc. Also, a comprehensive topological analysis performed by QTAIM highlights the observed halogen bonds on solid state. In addition, the thermal stability was studied in temperatures smaller than 800 °C showing BC crystal as potential optical devices at temperatures up to 250 °C. Finally, the NLO properties indicate a photonic application based on strong third-order nonlinear response.
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MEDLINE
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En
Ano de publicação:
2019
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Article