Intralayer Molecular Packing Coefficient as One Packing Characteristic of Planar Layer-Stacked Crystals and Its Dominators DOI
Shitai Guo, Weihua Zhu, Chaoyang Zhang

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 21, 2024

Planar layer-stacking, as a special stacking mode, is attracting much attention in the fields of some molecular solid materials. In present work, we propose index, intralayer packing coefficient (ILMPC), ratio sum sectional areas all molecules on layer to that layer, deepen understanding planar layer-stacking. Besides, methods for calculating area (Sm,s) and perimeter (Cm,s) molecule along its plane are proposed describe size account compact describing ILMPC by intermolecular interactions (ΔEintralayer). Regarding 65 it shows certain correlation with ΔEintralayer/Cm,s (R2 = 0.30) or ΔEintralayer/Sm,s 0.23) significantly linear one ILMPC/dinterlayer 0.86) which dinterlayer represents interlayer distance. Hopefully, will be an effective geometric descriptor compactness contribute deeper

Язык: Английский

Planar Layer-Stacking of CHON-Containing Molecules DOI
Shitai Guo,

Kairui Xue,

Chunjie Zuo

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер 24(7), С. 3065 - 3076

Опубликована: Март 18, 2024

Understanding the relationship between molecular structure and crystal packing is fundamental while challenging engineering. Planar layer-stacking structures have attracted widespread attention for their potential to enhance charge transport performance of organic semiconductors reduce sensitivity energetic molecules. Still, it lacks insights into such stacking. We conduct in this work a comprehensive understanding 65 planar layer-stacked CHON-containing molecules based on intermolecular interaction. All 59 hydrogenous each always form HB packing, ascribed H atoms possessing largest positive electrostatic extremes, requires negative ones against them attraction consolidate layers. Meanwhile, intralayer interaction strength not decisive factor either H-free or molecules, its dependence interlayer distance coefficient found, even though there seemingly exist some rough trends. It seems that we can hardly understand alone, further study covering other compositions required.

Язык: Английский

Процитировано

4

Standardizing differential scanning calorimetry (DSC) thermal decomposition temperatures at various heating rates of an energetic material as a threshold one DOI Creative Commons

Chunjie Zuo,

Chaoyang Zhang

Energetic Materials Frontiers, Год журнала: 2024, Номер unknown

Опубликована: Июнь 1, 2024

Differential scanning calorimetry (DSC) test is capable of providing comprehensive data peak temperature (, K) and onset at various heating rates (β) widely applied in the thermal safety assessment energetic materials (EMs). However, () are variable, depending on β, making inconvenience confusion stability different EMs, particular, case testing conditions absent. This study aims to standardize β as a threshold decomposition. It confirmed that Pow2P2 (two-parameter power function) feasible fit relationship by any two experimental points, extrapolate . Thereby, , single value DSC one EM, benefits for study.

Язык: Английский

Процитировано

3

Crystal Packing of Planar Organic Azide Molecules DOI

Kairui Xue,

Chunjie Zuo,

Shitai Guo

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер 24(10), С. 4101 - 4113

Опубликована: Апрель 24, 2024

Organic azides possess the potential for green primary explosives, gas generators, and propellants. This work focuses on crystal packing of 34 planar organic presents an understanding their properties performances. As functional group azides, –N3 is wholly weakly charged, individually, outer, middle, inner N atoms thereof are negatively, rather strongly positively, negatively respectively. weak polarity leads to intermolecular interactions, stemming from generally lower coefficients densities azide crystals, compared with some typical hydrogen bond (HB)-containing nitro compounds. mostly lonely in packing, as its outer atom seldom observed HB acceptor, acts intramolecular acceptor only one case out a total 16. Introducing strong acceptor/donor groups facilitates enhancement interaction molecular/crystal stability. Ascribed extremely low molecular stability, no evident dependence impact sensitivity stacking mode found whole azides. The top three lowest all contain dense or moderately HBs, implying that introduction could be strategy enhancing safety

Язык: Английский

Процитировано

2

Why Hexanitrobenzene (HNB) Molecules Are Parallelly Stacked along Their Benzene Ring Planes DOI
Shitai Guo,

Kairui Xue,

Chunjie Zuo

и другие.

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

Процитировано

0

Intralayer Molecular Packing Coefficient as One Packing Characteristic of Planar Layer-Stacked Crystals and Its Dominators DOI
Shitai Guo, Weihua Zhu, Chaoyang Zhang

и другие.

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 21, 2024

Planar layer-stacking, as a special stacking mode, is attracting much attention in the fields of some molecular solid materials. In present work, we propose index, intralayer packing coefficient (ILMPC), ratio sum sectional areas all molecules on layer to that layer, deepen understanding planar layer-stacking. Besides, methods for calculating area (Sm,s) and perimeter (Cm,s) molecule along its plane are proposed describe size account compact describing ILMPC by intermolecular interactions (ΔEintralayer). Regarding 65 it shows certain correlation with ΔEintralayer/Cm,s (R2 = 0.30) or ΔEintralayer/Sm,s 0.23) significantly linear one ILMPC/dinterlayer 0.86) which dinterlayer represents interlayer distance. Hopefully, will be an effective geometric descriptor compactness contribute deeper

Язык: Английский

Процитировано

0