Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material: X-ray crystallography, DFT studies and molecular docking approach

Jaziri, Emna; Louis, Hitler; Gharbi, Chaima; Unimuke, Tomsmith O.; Agwamba, Ernest C.; Mathias, Gideon E.; Fugita, Wataru; Nasr, C. Ben; Khedhiri, Lamia

doi:10.1016/j.molstruc.2022.134440

Cited by 5 publications

(1 citation statement)

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“…To address these questions, several adsorption configurations, and orientations of the respective gases on the hybrid material were tested via high-level computations. Please note that the detailed synthesis and characterization of the hybrid material reported here has been published elsewhere 22 and is not in the scope of the work reported herein. The novelty of this work lies in the focus on organic–inorganic hybrid materials as a promising solution for the adsorption of hazardous environmental gases, which pose a significant threat to human health and the environment.…”

Section: Introductionmentioning

confidence: 99%

High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

Unimuke

Louis

Ikenyirimba

et al. 2023

Sci Rep

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The utilization of hybrid materials in separation technology, sorbents, direct air capture (DAC) technology, sensors, adsorbents, and chiral material recognition has increased in the past decade due to the recognized impact of atmospheric pollutants and hazardous industrial gases on climate change. A novel hybrid material, perchlorate hybrid (PClH), has been proposed in this study for the effective sensory detection and trapping of atmospheric pollutants and industrial hazardous gases. The study evaluated the structural properties, adsorption mechanism, electronic sensitivity, and topological analysis of PClH using highly accurate computational methods (M062X-D3BJ/def2-ccpVTZ and DSDPBEP86/def2-ccpVTZ). The computational analysis demonstrated that PClH has considerable adsorption energies and favorable interaction with CO2, NO2, SO2, COCl2, and H2S. PClH is more suitable for detecting liquefiable gases such as COCl2, CO2, and SO2, and can be easily recovered under ambient conditions. Developing such materials can contribute to reducing hazardous gases and pollutants in the atmosphere, leading to a cleaner and safer environment.

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Section: Introductionmentioning

confidence: 99%