A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties

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 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.

Ultrafast Nonlinear Optical and Structure–Property Relationship Studies of Pyridine-Based Anthracene Chalcones Using Z-Scan, Degenerate Four-Wave Mixing, and Computational Approaches

“…Therefore, it is important to know the structure–property relationships of newly prepared chalcones. Hence, we adopted various density functional theory (DFT) methods to support and interpret the experimental results obtained in our previous studies as well as in the present study. − In recent years, several researchers have focused their attention on the experimental and quantum computational studies on the molecular structure and linear optical and NLO properties of materials. − The computational values would assist one to comprehend the material properties without implementing complicated synthesis procedures. On the other hand, the experimental investigations and data would seemingly demonstrate the realistic, real-time applications of that novel material.…”

Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones

“…These contacts make up 45.2% and 45.4% of the HS of BMP and CMP, respectively, because they are organic compounds. [75][76][77][78] The CÁ Á ÁH/HÁ Á ÁC contacts represent the second-largest contributions, with 21.2% and 21.5% of the HS of BMP and CMP, respectively, and OÁ Á ÁH/ HÁ Á ÁO interactions with 17.0% and 17.3% of the HS of BMP and CMP, respectively. Finally, contacts involving halogenated atoms BrÁ Á ÁC/CÁ Á ÁBr and ClÁ Á ÁC/CÁ Á ÁCl represent a small portion compared to the others (3.4% and 2.9% of the HS of BMP and CMP, respectively).…”

F-Halogen Bond: Conditions for Its Existence

“…Halogen bonds can be a major player in organocatalysis − as well as in amorphous solid dispersions of drug–polymer blends and two-dimensional lamellar dye assemblies . They lead to interesting and potentially useful nonlinear optical properties, mediate membrane transport, and participate in selective binding of anions. , …”

“…18 Halogen bonds can be a major player in organocatalysis 19−24 as well as in amorphous solid dispersions of drug−polymer blends 25 and two-dimensional lamellar dye assemblies. 26 They lead to interesting and potentially useful nonlinear optical properties, 27 mediate membrane transport, 28 and participate in selective binding of anions. 29,30 The large amount of past work 31−41 has led to a solid understanding of the source of the stability of the XB, which rests on a blend of electrostatic, inductive, and dispersion contributions.…”