2023-12-132023-12-132019PAULA, Renata Layse G. de et al. A comprehensive topological analysis on a new bromine-chalcone with potential nonlinear optical properties. Journal of Physical Chemistry A, Washington, v. 123, n. 40, p. 8632−8643, 2019. DOI: 10.1021/acs.jpca.9b06066. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpca.9b06066. Acesso em: 14 set. 2023.1089-5639e- 1520-5215https://pubs.acs.org/doi/10.1021/acs.jpca.9b06066The 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.engAcesso RestritoArtigo10.1021/acs.jpca.9b06066