Modulating Elasticity and Plasticity through Halogen Substitution: Insights from Crystal Engineering

Crystal Growth & Design, Год журнала: 2025, Номер 25(5), С. 1457 - 1465

Опубликована: Фев. 11, 2025

Modulating the mechanical properties of molecular crystals via crystal engineering is gaining increasing attention in materials research. In this study, three single pyridine derivatives, 2,3,5-trichloropyridine (Cry-B), 2,5-dichloro-3-bromopyridine (Cry-E), and 2,3-dibromo-5-chloropyridine (Cry-P), were prepared, their systematically evaluated. These possess highly similar structures but totally distinct macroscopic responses. Specifically, Cry-B exhibits brittle behavior, while Cry-E Cry-P display elastic plastic deformations, respectively. Single-crystal X-ray diffraction (SC-XRD) powder (P-XRD) analyses revealed differences packing, which correlate with performance. Energy framework analysis micro-Raman spectroscopy utilized to understand interactions structural changes during deformation. It found that variations behavior respective primary mechanisms such as interlocking structure necessary for bending slip plane Furthermore, nanoindentation tests quantified hardness moduli, showing highest stiffness being most deformable. Hirshfeld surface highlighted significant role halogen controlling flexibility. This study examined relationship between highlights potential tune weak intermolecular interactions.

Язык: Английский

Thermodynamic Stability Determination of MEA-Dithiazine Polymorphs: An Experimental and Computational Exercise

SPE International Conference on Oilfield Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Апрель 2, 2025

Abstract Substituted 1,3,5-triazines for hydrogen sulfide (H2S) scavenging have established themselves as reliable and economical solutions in the oil gas industry. Aqueous MEA-triazine is most used, non-regenerative scavenger industry, its resulting reaction product, MEA-dithiazine, a ubiquitous well-studied molecule. However, despite storied history H2S scavenger, only recently were two reported crystalline polymorphic forms I II of MEA-dithiazine identified structurally compared. Polymorphism defined different crystal structures/forms chemical compound. Physical properties, e.g., density, melting point, solubility, stability, arise from arrangement molecules solid-state, thus, understanding structure/property relationship between polymorphs crucial. Herein, are experimentally computationally explored to understand their solid-state properties better. form analytically characterized by PXRD, DSC, TGA, FTIR, 1H NMR, thermodynamic stability was investigated through series analytical solution-based experiments. Additionally, periodic molecular Extended Tight-Binding (XTB) along with Density Functional Theory (DFT) calculations carried out reveal minimal energy differences polymorphs. Determining provides direction expected future dissolution conversion behavior. Understanding structural these solid should lead insights into mechanisms formation, possible prevention, remediation routine operations.

Язык: Английский

Development of novel HNIW/N2 host-guest explosives with enhanced stability and performance via pressure-temperature strategy

Chemical Engineering Science, Год журнала: 2025, Номер unknown, С. 121742 - 121742

Опубликована: Апрель 1, 2025

Язык: Английский