Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field

Xu, Xiaosong; Zhang, Renfa; Xia, Wenxin; Ma, Pengtao; Ma, Congming; Pan, Yong; Jiang, Juncheng

doi:10.1016/j.comptc.2022.113607

Cited by 10 publications

(4 citation statements)

References 37 publications

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“…So, on the basis of fungal immune protein and DNA binding potencies, these compounds can be investigated for their antifungal and DNA binding potentials. − …”

Section: Results and Discussionmentioning

confidence: 99%

Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach

Mashhadi,

Bhatti,

Jabeen

et al. 2023

ACS Omega

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In the current study, two organic salts (1 and 2) are synthesized, and then crystalline structures are characterized by FTIR, UV spectroscopy, and X-ray crystallographic studies. The organic salts 1 and 2 are optimized at the M06/6-311G(d,p)level of theory and further utilized for analysis of natural bond orbitals (NBOs), natural population, frontier molecular orbitals (FMOs), and global reactivity parameters, which confirmed the stability of the studied compounds and charge transfer phenomenon in the studied compounds. The studies further revealed that 1 and 2 are more stable than 3. The lowest energy merged monomer–coformer conformations were docked as flexible ligands with rigid fungal proteins and DNA receptors. The stagnant binding of the monomer through two H bonds with protein was observed for ligands 1 and 3 while different pattern was found with 2. The coformers formed a single H bond with the active site in 2 and 3 and a single pi–arene H interaction in 1. The two-point ligand–receptor interactions hooked the monomer between DNA base pairs for partial intercalation; pi stacking with additive hydrogen bonding with the base pair led to a strong benzimidazole interaction in 1 and 2, whereas ethylene diamine formed weak H bonding. Thus, the molecular docking predicted that the coformer exhibited DNA intercalation reinforced by its salt formation with benzimidazole 1 and methyl benzimidazole 2. Antioxidant studies depicted that 3 has a higher IC50 value than that of 2,4-D and also the largest value among the studied compounds, whereas 2 showed the lowest value among the studied compounds.

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“…So, on the basis of fungal immune protein and DNA binding potencies, these compounds can be investigated for their antifungal and DNA binding potentials. − …”

Section: Results and Discussionmentioning

confidence: 99%

Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach

Mashhadi,

Bhatti,

Jabeen

et al. 2023

ACS Omega

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“…The results show that as the positive electric field increases, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and EBDE become smaller, and the local positive ESPs becomes larger so that the energetic cocrystals tends to have higher sensitivity. In addition, the linear fitting results show that the trigger bond length and nitro group charge changes are closely related to the EEF [122].…”

Section: Cocrystals Of Cl-20 With 14-dnimentioning

confidence: 86%

“…In the work, by Xu, et al, all cocrystals have been synthesized and downloaded from the Cambridge Crystallographic Data Centre (CCDC) and all the calculations were performed with the Gaussian 16 software package [122]. The B3LYP-D3/6-311 + G(d,p) method was used to fully optimize the molecular structures of the three cocrystals under the EEF and no EEF.…”

Section: Cocrystals Of Cl-20 With 14-dnimentioning

confidence: 99%

Some CL-20 based energetic cocrystals - A review

Türker

2024

EJCS

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There exists an inherent contradiction between the energy density and safety of energetic materials. To ameliorate and get an accord between energy and safety, cocrystallization seems to be a remedy which has been getting quite popular in the field of energetic materials. Energetic cocrystals represent one of the most important classes of research advances in the area of energetic materials. The cocrystallization significantly improves performance of energetic cocrystals, such as density, solubility, sensitivity, and thermal stability. This mini review summaries some of CL-20 based energetic cocrystals in terms of various aspects of them.

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“…It is a common parameter for understanding the relationship between intermolecular interactions and impact sensitivity for explosives. [29][30][31] As shown in Fig. 3, we selected representative clusters in the ideal and impurity-containing 2,4-DNI crystals to analyze the ESP distribution.…”

Section: Electrostatic Potentialmentioning

confidence: 99%

Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects

Mei,

Ji,

Sun

et al. 2024

CrystEngComm

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Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field

Cited by 10 publications

References 37 publications

Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach

Synthesis and Antioxidant Studies of 2,4-Dioxothiazolidine-5-acetic Acid Based Organic Salts: SC-XRD and DFT Approach

Some CL-20 based energetic cocrystals - A review

Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects

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