Fossil fuels, which represent an important villain for the terrestrial ecosystem, are non-renewable sources of energy, which prompt many discussions about how long petroleum will remain available for use. As an alternative, new energy sources have been explored, including biofuels, such as biodiesel and ethanol. However, their use can raise some problems, such as lower storage stability associated with poor oxidation stability and lower energy availability, which affect consumption, emissions, and energy efficiency. In this context, a comprehensive study with structural description, theoretical calculations, and calorific power test was performed for a new halogen chalcone 4-(4-chlorophenyl)-1-[4-(2-oxo-2-phenylethoxy)­phenyl]­butan-2-one to understand its supramolecular arrangement and physicochemical properties. The structural description was carried out by X-ray diffraction with the contribution of Hirshfeld surfaces. The theoretical calculations were carried out using density functional theory with the contribution of calorific power determined by a calorimetric pump. All observed results characterize the new chalcone as a potential additive for biofuels.

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The use of fossil fuels represents a large part of the world’s energy availability. The burning of these fuels is related to several global problems. They are nonrenewable sources of energy, and therefore, there is a growing demand for new renewable fuels with less environmental impact, such as biofuels. Although there are some problems related to biofuels, such as low oxidation stability and less energy availability, additives can be used to preserve their properties. To this end, a comparative study was carried out between two chalcones that presented good values of calorific power. This study contains structural analysis, theoretical calculations, and energy analysis, in order to understand the structural differences, as well as the supramolecular arrangement and physical–chemical properties. The evaluated results can contribute to the characterization of these chalcones as potential additives and support future studies.

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 brominechalcone 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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