Why Hexanitrobenzene (HNB) Molecules Are Parallelly Stacked along Their Benzene Ring Planes

Crystal Growth & Design, Год журнала: 2024, Номер 24(18), С. 7704 - 7711

Опубликована: Авг. 27, 2024

Understanding the molecular structure-crystal packing structure relationship is one of core objectives crystal engineering. Hexanitrobenzene (HNB) a sensitive high-energy compound and presents surprising stacking structure, i.e., parallel along their benzene ring planes in seems counterintuitive. HNB molecules each contain six NO2 central frame surrounded by feature same sign-charged edge. Given electrostatic repulsion among groups adjacent crystal, it can hardly make stacking, as observed experimentally. In present work, we confirm that twist exposure around edge are responsible for aforementioned pattern. Thereon, negative positive potential (ESP) regions alternately occur, belonging to exposed frame, respectively. It satisfies necessary requirement intralayer arrangement, alternate distribution ESP on Meanwhile, n−π interaction NO2·benzene governs interlayer intermolecular interactions. This work expected enrich insight into relationships.

Язык: Английский

Polymorphism of 3-hydroxy-2-naphthoic acid: crystal structures, Hirshfeld surface analysis and properties

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139799 - 139799

Опубликована: Сен. 1, 2024

Язык: Английский