Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Ngwang, Celine; Majoumo-Mbe, Felicite; Nfor, Emmanuel N.; Akongwi, Mirabel; Edet, Henry O.; Afu, Edward A.; Gber, Terkumbur E.; Timothy, Rawlings A.; Obianuju, Nwokolo A.; Adeyinka, Adedapo S.; Offiong, Offiong E.; Louis, Hitler

doi:10.1016/j.chphi.2023.100352

Cited by 5 publications

(2 citation statements)

References 68 publications

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“…The bond critical point, the large value of density of all electrons ρ( r ) depicts a covalent intermolecular interaction, as evidently seen in Table . The values of ρ( r ) are all positive and on a small scale, implying a kind of weak noncovalent interaction . This scarcity value is quite encouraging in terms of the desorption of the adsorbed molecule.…”

Section: Resultsmentioning

confidence: 99%

Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

Chukwu,

Unimuke,

Trabelsi

et al. 2023

ACS Appl. Energy Mater.

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This study conducted a thorough evaluation of the hydrogen storage capabilities exhibited by silicon carbide nanotubes (SiCNTs) functionalized with transition metals (Ti, Hf, and Zr). The investigation utilized dispersion-corrected D3(BJ) density functional theory (DFT) computational methods at the B3LYP/ def2svp level of theory. The primary objective was to evaluate the potential of metal-decorated nanotubes for efficient molecular hydrogen storage while also examining the impact of transition metals as adsorption sites. The electronic characteristics of the pristine SiCNT, featuring an energy gap of 3.447 eV, underwent significant improvement upon decoration with specific metals (Ti@SiCNT, Zr@SiCNT, and Hf@SiCNT). The resulting energy values were 2.419, 1.559, and 1.875 eV, respectively. We further investigated the adsorption energy and hydrogen storage capacity of Ti@SiCNT, Zr@SiCNT, and Hf@SiCNT in the adsorption process of the nH 2 (n = 1−4) molecule. The adsorption energies varied from −0.245 to 0.375 eV, falling well within the hydrogen storage material range suggested by the US Department of Energy. This research contributes valuable insights into the potential of transition metal-functionalized SiCNTs as promising candidates for hydrogen storage applications. As hydrogen molecules were stepwise adsorbed, the adsorption energy followed the order of Ti > Zr > Hf, highlighting Ti and Zr's superior performance in multiple hydrogen adsorption scenarios. To assess hydrogen storage capacity and release, gravimetric analysis, desorption temperatures, and energies were considered. The average desorption energies were calculated as −3.544, −3.324, and −3.537 eV for 4H 2 _Ti@SiCNT, 4H 2 _Zr@SiCNT, and 4H 2 _Hf@SiCNT, respectively. As additional hydrogen molecules were removed, the desorption energy became more negative, indicating a greater favorability for hydrogen release across all systems. Based on the calculated adsorption energy, electronic properties, desorption energy, and weight percent of the nanomaterials, which align with DoE standards, it can be concluded that the studied materials exhibit highly promising attributes for hydrogen storage applications.

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Section: Resultsmentioning

confidence: 99%

Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

Chukwu,

Unimuke,

Trabelsi

et al. 2023

ACS Appl. Energy Mater.

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“…The quantum descriptors are parameters which work in tandem with the frontier molecular orbital parameters of HOMO, LUMO and energy gap to facilitate the elucidation of the molecular properties of any chemical species such as molecule or complex. [43][44] The genesis of the quantum descriptors analysis as employed in this study is premised on some mathematical derivations made by Koopman which has at its rudiments the twofold mathematically substantiated assumption that the negative values of the HOMO and the LUMO energies are equivalent to the ionization potential and electron affinity respectively. [45][46] Further application of the Koopman's approximations can be used to obtain certain jnl > quantum descriptors namely: chemical potential, chemical hardness, chemical softness, electrophilicity index and electronegativity as analyzed in Table 3.…”

Section: Global Reactivity Parametersmentioning

confidence: 99%

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Mohammadi,

Louis,

Benjamin

et al. 2024

ChemistrySelect

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Regardless of the benefits, pharmaceutical companies are reticent to engage further in covalent organic framework‐based drug development and drug delivery systems, preferring rather to explore preexisting chemical compound libraries for drug delivery. As such, this study aims to account for the efficacy of covalent organic frameworks (COFs) in the delivery of seven conventional drugs: Acetaminophen, Clodronic Acid, Hydroxyurea, Mercaptoporine, Thiotepa, Tioguanine, and Arsenic trioxide. Herein, Gaussian 16 software package is employed for the purpose of optimizing the systems at the DFT/ωB97XD/def2svp level of theory. Substantially, the nature of the inter‐ and intra‐ molecular interactions between the COF and each of the drugs utilized resulted in the re‐adjustment of the molecular orbitals and yielded a distinct set of results for the most reactive and least stable and vice versa as deducible from the magnitudes of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO‐LUMO) gaps. Furthermore, the natural bond orbital (NBO) study indicates that the interacting molecules exhibit similar stability and reactivity, as evidenced by the proximity of their mean stabilization energies. Additionally, the topological analysis revealed that the most positive interaction occurred in Acetaminophen_COF, Clodronic acid_COF, Hydroxyurea_COF, and Tioguanine_COF. Also, the adsorption studies demonstrate that the above‐mentioned drugs have weak interaction kinetics when they interact with the investigated COF. Strong adsorbing contacts were detected in the interactions of Arsenic trioxide, Hydroxyurea, and Tioguanine with the COF in the order Arsenic trioxide_COF < Hydroxyurea_COF < Tiog_COF, with corresponding values of −9.413 kcal/mol, −12.550 kcal/mol, and −17.570 kcal/mol, respectively. Overall, the study hypothesizes that when delivering the various drugs studied through the COF to biological systems, Acetaminophen, Hydroxyurea, Tioguanine, and Mercaptopurine have high reactivity with the COF and would be better adsorbed on it, as well as a longer recovery time of desorption due to their high adsorption on the COF surface.

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Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies

Ekoh,

Timothy,

Asogwa

et al. 2024

Chemistry Africa

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Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Cited by 5 publications

References 68 publications

Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

Therapeutic Delivery Potential of Covalent Organic Framework (COF): Intuition from Theoretical Calculations

Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies

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