Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

Wu, Junnan; Song, Siwei; Qi, Xiujuan; Yang, Haijun; Wang, Yi

doi:10.1039/d3cp05380f

Cited by 3 publications

(1 citation statement)

References 32 publications

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“…14 Thus, some intermolecular noncovalent bonding interactions in a supramolecular assembly play rather crucial roles, such as hydrogen bonds, dispersion forces, π•••π stacking, and steric effects. It is worth noting that both the hydrogen bonds, which have strength and directionality advantages, and other weak interactions, which are slightly weaker in strength, might play an important role in structure assembly formation, 15 solubility, 16 melting points, 17 or other important properties. 18 Although solvated cocrystals 19 or solvated salts 20 have often attracted the interest and attention of experimentalists, a more comprehensive understanding about the important role of noncovalent intermolecular interactions in the formation and property−structure in solvated multicomponent cocrystals may be more meaningful and vital.…”

Section: Introductionmentioning

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

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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.

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Section: Introductionmentioning

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

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Core–Shell Composite Nanofibers with High Temperature Resistance, Hydrophobicity and Breathability for Efficient Daytime Passive Radiative Cooling

Fan,

Wang,

Ding

et al. 2024

Advanced Materials

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Radiative cooling technology, which is renowned for its ability to dissipate heat without energy consumption, has garnered immense interest. However, achieving high performance, multifunctionality, and smart integration while addressing challenges such as film thickness and enhancing anisotropic light reflection remains challenging. In this study, a core–shell composite nanofiber, PVDF@PEI, is introduced and designed primarily from a symmetry‐breaking perspective to develop highly efficient radiative cooling materials. Using a combination of solvent‐induced phase separation (EIPS) inverse spinning and (aggregation) self‐assembly methods (EISA or EIAA) and coaxial electrostatic spinning (ES), superconformal surface anisotropic porous nanofiber membranes are fabricated. These membranes exhibit exceptional thermal stability (up to 210 °C), high hydrophobicity (contact angle of 126°), robust UV protection (exceeding 99%), a fluorescence multiplication effect (with a 0.6% increase in fluorescence quantum efficiency), and good breathability. These properties enable the material to excel in a wide range of application scenarios. Moreover, this material achieved a remarkable daytime cooling temperature of 8 °C. The development of this fiber membrane offers significant advancements in the field of wearables and the multifunctionality of materials, paving new paths for future research and innovation.

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Exploration of N3H site in nirmatrelvir: Design, synthesis, evaluation, and DFT studies of solvates and cocrystals

Li,

Jiang,

Huang

et al. 2025

Journal of Molecular Structure

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Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

Abstract: Dinitroimidazole (DNI) and dinitropyrazole (DNP), along with their congeners, possess similar molecular structures but exhibit distinct melting points. To analyse and elucidate the fundamental reasons for property differences from the...

Cited by 3 publications

References 32 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

Core–Shell Composite Nanofibers with High Temperature Resistance, Hydrophobicity and Breathability for Efficient Daytime Passive Radiative Cooling

Exploration of N3H site in nirmatrelvir: Design, synthesis, evaluation, and DFT studies of solvates and cocrystals

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