One-Dimensional Hydrogen-Bonded N–H…O in the Hybrid Phosphate: Hirshfeld Surface Analysis and DFT Quantum Chemical Calculations

Rafik, Abdellatif; Zouihri, Hafid; Guedira, Taoufiq

doi:10.23939/chcht15.03.359

Cited by 3 publications

(5 citation statements)

References 36 publications

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“…In order to investigate the interaction between C 2 H 5 OH and ferrous oxalate dihydrate crystals in detail, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are used to analyze the stability and active sites of quaternary groups [25,32] . The combination of Multiwfn and VMD is employed for the comprehensive analysis of molecular orbitals.…”

Section: Resultsmentioning

confidence: 99%

“…Many studies have shown that the M06‐2X functional with dispersion correction is a general DFT method for describing nonbonded interactions [22–23] . The geometric optimization and calculation of the complexes were performed at the M06‐2X/6‐311++G(d,p) level to determine the stable configuration of these complexes [24–25] . Natural Bond Orbital (NBO) analysis for the optimized configuration of the complexes was performed at the level of M06‐2X/6‐311++G (d, p) to evaluate the stabilization energy of the complexes [26] .…”

Section: Experiments and Calculationmentioning

confidence: 99%

“…The geometric optimization and calculation of the complexes were performed at the M06‐2X/6‐311++G(d,p) level to determine the stable configuration of these complexes [24–25] . Natural Bond Orbital (NBO) analysis for the optimized configuration of the complexes was performed at the level of M06‐2X/6‐311++G (d, p) to evaluate the stabilization energy of the complexes [26] . For properties and structural optimization, the requested convergence on RMS (root mean square) density matrix was 1.00×10 −8 , convergence on MAX density matrix was 1.00×10 −6 , and convergence on energy was 1.00×10 −6 .…”

Section: Experiments and Calculationmentioning

confidence: 99%

See 2 more Smart Citations

Regulation of Ethanol on Ferrous Oxalate Particle Size and Properties: Theoretical and Experimental Study

Tang,

Zhao,

Ren

et al. 2024

ChemistrySelect

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Surfactants containing hydroxyl functional groups have a significant influence on the morphology of ferrous oxalate dihydrate. However, few studies have provided a theoretical explanation for this effect. In this investigation, the size of ferrous oxalate dihydrate was reduced from micron to nanometer scale using anhydrous ethanol, and its mechanism was elucidated through density functional theory calculations. The calculational results reveal that anhydrous ethanol molecules bound to the ferrous oxalate dihydrate crystal via hydrogen bonding and van der Waals forces, thereby controlling crystal growth. It means that anhydrous ethanol molecules preferentially affected the interlayer interaction in the structure of ferrous oxalate dihydrate, leading to a significant impact on its overall crystal growth way. Furthermore, the electrochemical properties of ferrous oxalate dihydrate synthesized in aqueous and anhydrous ethanol systems were compared and tested. The specific capacitance (242 F ⋅ g−1 at 0.5 A ⋅ g−1 current density) of ferrous oxalate dihydrate synthesized in anhydrous ethanol system is obvious higher than that of ferrous oxalate dihydrate synthesized in water system (186 F ⋅ g−1), due to its smaller particle size (75 nm). Furthermore, the specific capacitance of this material can be improved to 469 F ⋅ g−1 during composite process of ferrous oxalate dihydrate with graphene oxide.

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Section: Resultsmentioning

confidence: 99%

Section: Experiments and Calculationmentioning

confidence: 99%

Section: Experiments and Calculationmentioning

confidence: 99%

See 1 more Smart Citation

Regulation of Ethanol on Ferrous Oxalate Particle Size and Properties: Theoretical and Experimental Study

Tang,

Zhao,

Ren

et al. 2024

ChemistrySelect

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“…The docking score, a vital metric derived from the calculations, holds a pivotal role in the comparative analysis of the activities of the molecules examined in your research [38,39]. It is noteworthy that the molecule exhibiting the most negative numerical value for the docking score is regarded as having the highest activity among the tested compounds [40,41]. This parameter serves as a key tool in evaluating the potential effectiveness of these molecules in their designated roles, such as inhibiting breast cancer proteins [42,43].…”

Section: Resultsmentioning

confidence: 99%

Breast cancer Properties of Extract of Artemisia absinthium

2023

Proceeding Book of 3rd International Conference on Scientific and Academic Research ICSAR 2023

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Plants have been used for the treatment of various cancers since ancient times. Breast cancer is the second commonest global deadly menace. Natural plant extracts, herbal medicines, are generally accepted as safer drug substances than their synthetic counterparts. Artemisia absinthium, a perennial bushy plant, has traditionally been beneficial in diverse maladies, including hepatocyte overgrowth, hepatitis, gastritis, jaundice, wound healing, splenomegaly, dyspepsia, indigestion, bloating, stomach pain, anaemia and anorexia. It has also been known for its antioxidant, antifungal, antimicrobial, anthelmintic, anti-ulcer, anticarcinogenic, hepatoprotective, neuroprotective, antidepressant, analgesic, immunomodulatory, and cytotoxic properties. In this study, methanol extracts of powdered leaves of Artemisia absinthium was tried on breast cancer cells. The molecular content of the extract was determined by GC-MS. Chemical components were determinated for the Artemisia absinthium extract, and the inhibitory activities of these chemicals against the Crystal structure of breast cancer protein (PDB ID: 1A52 and 1JNX) downloaded from the Protein Data Bank site were compared.

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“…N-H-O and O-H-O interactions constituting the largest share of 40%. Mechanical characteristics of organic-inorganic single crystals, such as 4carboxyanilinium dihydrogenphosphate (4CADP), were experimentally investigated using Vickers microhardness, indicating the crystal's belonging to the soft category and providing insight into mechanical strength and porosity [35].In this broader context, the synthesis of organic and inorganic hybrid compounds often involves the combination of organic molecules with inorganic components, yielding materials with distinctive properties. Dihydrogen phosphate compounds, typically containing the H2PO4 − ion, form intriguing hybrids when combined with organic molecules, such as 2-HDETDHP(C5 H14ON + , H2PO4 -).…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Study of Hybrid Dihydrogen Phosphate System: Insights into Bulk Growth, Chemical Etching, Non-Linear Optical Properties, and Antimicrobial Activity

Rafik,

Lakhdar,

Zouihri

et al. 2024

Preprint

Self Cite

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The controlled slow evaporation process conducted at room temperature has yielded a novel hybrid material designated as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (C5H14NO+, H2PO4−), cultivated through the solution growth method. X-ray crystallography analysis indicates that the material adopts a triclinic structure with a filling rate of P\(\stackrel{-}{1}\)and a Z value of 2. This hybrid material exhibits significant absorption characteristics in the middle and far ultraviolet regions, UV-visible spectroscopy revealed that it remained transparent in the visible and near-visible ultraviolet domains. The various vibration modes were examined using FT-IR spectroscopy, and their relationships with the functional groups of the related structure were determined. Two- and three-dimensional fingerprint maps, along with three-dimensional using crystal Structures through Hirshfeld Surface Analysis, elucidate that O•••H and H•••H interactions dominate the structure, constituting the major proportions of 49.40% and 50.40%, respectively. Hirshfeld surfaces were employed to investigate intermolecular hydrogen bonding specifically within single phosphate groups. Fingerprint plots derived from the Hirshfeld surface were utilized to assess the pertinent percentages of hydrogen bonding interactions, with 80.6% of them being attributed to a fragment patch. This discovery holds potential implications for the future design and synthesis of large nonlinear optical (NLO) hybrid crystals.

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One-Dimensional Hydrogen-Bonded N–H…O in the Hybrid Phosphate: Hirshfeld Surface Analysis and DFT Quantum Chemical Calculations

Cited by 3 publications

References 36 publications

Regulation of Ethanol on Ferrous Oxalate Particle Size and Properties: Theoretical and Experimental Study

Regulation of Ethanol on Ferrous Oxalate Particle Size and Properties: Theoretical and Experimental Study

Breast cancer Properties of Extract of Artemisia absinthium

Experimental and Theoretical Study of Hybrid Dihydrogen Phosphate System: Insights into Bulk Growth, Chemical Etching, Non-Linear Optical Properties, and Antimicrobial Activity

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