Determining the kinetics of desolvation of a TNT/aniline solvate

Lee, Yong Joon; Fondren, Nadia S.; Weeks, Brandon L.

doi:10.1039/c9ce00515c

Cited by 4 publications

(3 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Section: Resultsmentioning

confidence: 99%

“…Moreover, in order to further verify the difficulty level of the desolvation process, the solvent was removed by a nonisothermal desolvation method, and then, the activation energies were calculated from the desolvation kinetic equations. 57 The heating rates (β) were 5, 10, and 15 K/ min, respectively. As shown in Table S6, the activation energies of the desolvation process were calculated with the conversion rate (α) of 50% to show the average desolvation activation energies of the whole desolvation.…”

Section: Rationalization Of Desolvation and Stabilitymentioning

confidence: 99%

See 1 more Smart Citation

Weak but Vital: The Role of Solvents in Crystal Packing and Coassembly for the Formation of Multicomponent Salt Solvates of Clozapine with Oxalic Acid

Li,

Zhang,

Wang

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

In order to explore the role of solvent molecules (acetonitrile and ethanol) in crystal packing and coassembly for the formation of three multicomponent salt solvates of clozapine (CLZ) with oxalic acid (OXA), i.e., CLZ-OXA1 ([CLZ2+]:[HOXA–]:[OXA2–]:acetonitrile = 1:1:0.5:1), CLZ-OXA2 ([CLZ2+]:[HOXA–]:[OXA2–]:ethanol = 1:1:0.5:1), and CLZ-OXA3 ([CLZ+]:[OXA2–]:ethanol = 1:0.5:1), experimental and computational studies via density functional theory and molecular dynamics were employed to relate intermolecular interactions to packing arrangements, formation mechanism, stability, and the desolvation process of CLZ salt solvates. The crystal structures of three CLZ salt solvates were analyzed to show that both weak interactions C–H···X (X = O, N, or π) and van der Waals forces were of great importance in the process of self-assembly as well as strong and conventional hydrogen bonds (N–H···O and O–H···O), leading to a stable and diverse multidimensional supramolecular architecture. The packing arrangement and crystal assembly analysis implied that CLZ-OXA1 and CLZ-OXA2 were isostructural. Furthermore, solvent molecules were classified as isolated sites in the packing cages consisting of CLZ and OXA to fill the vacancies in the framework and compensate for the weak interactions or charges. Particularly, ethanol molecules in CLZ-OXA3 also acted as very important bridge-builders, contributing to the formation of the multicomponent crystals. The thermal analysis results indicated that the solvent molecules cannot easily escape from their sites; however, when desolvation occurred, the CLZ multicomponent crystal structures collapsed immediately, indicating the critical role of solvent molecules in stabilizing the crystal structure via intermolecular interactions. After filling the void space, the relatively more negative lattice energy than pure CLZ and the increased packing coefficients may also be the important driving forces for the solvation formation. The present study might provide an opportunity to further reveal the role of solvent molecules in the solid form of the antipsychotic drug CLZ.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Rationalization Of Desolvation and Stabilitymentioning

confidence: 99%

Weak but Vital: The Role of Solvents in Crystal Packing and Coassembly for the Formation of Multicomponent Salt Solvates of Clozapine with Oxalic Acid

Li,

Zhang,

Wang

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

“…It was reported that the desolvation process of the explosive-based solvates is able to produce more sensitive energetic materials through the phase transition, including molecular arrangement and reconstruction of the crystal upon heating. 76 This prompted us to speculate that this specific manipulation of the formed energetic solvates may help to obtain explosives with desired performance. Wang and Zhu 77 studied the thermal behaviour and disassembly process of the HMX/DMF solvates.…”

Section: Hydrogen Bonding In Energetic Crystals Under Different Condi...mentioning

confidence: 99%

Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals

Zhao

Zhu

2022

CrystEngComm

View full text Add to dashboard Cite

show abstract

Atomic force microscopy in energetic materials research: A review

Kosareva

Пивкина²,

Muravyev³

2022

Energetic Materials Frontiers

View full text Add to dashboard Cite

Determining the kinetics of desolvation of a TNT/aniline solvate

Abstract: The kinetic desolvation process of TNT/aniline solvates was investigated using various experimental techniques.

Cited by 4 publications

References 58 publications

Weak but Vital: The Role of Solvents in Crystal Packing and Coassembly for the Formation of Multicomponent Salt Solvates of Clozapine with Oxalic Acid

Weak but Vital: The Role of Solvents in Crystal Packing and Coassembly for the Formation of Multicomponent Salt Solvates of Clozapine with Oxalic Acid

Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals

Atomic force microscopy in energetic materials research: A review

Contact Info

Product

Resources

About