A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties
| Autor: | Hamilton B. Napolitano, Ítalo Nuta Ribeiro, Vitor S. Duarte, Fernanda S. Fernandes, Wesley F. Vaz, Francisco A. P. Osório, Guilherme R. Oliveira, Renata Layse G. de Paula, Clodoaldo Valverde |
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| Rok vydání: | 2019 |
| Předmět: |
Chalcone
010304 chemical physics business.industry Supramolecular chemistry 010402 general chemistry Topology 01 natural sciences 0104 chemical sciences Crystal chemistry.chemical_compound Nonlinear system chemistry 0103 physical sciences Halogen Molecule Thermal stability Physical and Theoretical Chemistry Photonics business |
| Zdroj: | The Journal of Physical Chemistry A. 123:8632-8643 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.9b06066 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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