Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

Eno, Ededet A.; Louis, Hitler; Unimuke, Tomsmith O.; Gber, Terkumbur E.; Mbonu, Idongesit Justina; Ndubisi, Chinwendu J.; Adalikwu, Stephen A.

doi:10.1016/j.jil.2022.100030

Cited by 79 publications

(29 citation statements)

References 38 publications

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“…To obtain insight into the stabilization energy of the coated cluster and its interaction with carboplatin, natural bond orbital (NBO) analysis was performed. NBO analysis is proficient for investigating the intra- and intermolecular bonding and interaction resulting from chemical bonds in molecules. − AlN being a neutral system has an equal number of electropositive and electronegative atoms and specific electronic behavior. However, its electronic behavior is perturbed upon doping with Na, K, Mg and its interaction with carboplatin.…”

Section: Results and Discussionmentioning

confidence: 99%

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

et al. 2022

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This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the first-principle density functional theory (DFT). All quantum chemical reactivity, natural bond orbital (NBO), free energies (ΔG, ΔH), and sensor parameters were investigated using the ωB97XD functional with the 6-311++G(d,p) basis set. The trapping of carboplatin (cbp) onto the surfaces of doped Al 12 N 12 was studied using four functionals PBE0-D3, M062X-D3, ωB97XD, and B3LYP-D3 at the 6-311++G(d,p) basis set. Overall, the substantial change in the energy gap of the surfaces after the adsorption process affects the work function, field emission, and the electrical conductivity of the doped clusters, hence making the studied surfaces a better sensor material for detecting carboplatin. Higher free energies of solvation were obtained in polar solvents compared to nonpolar solvents. Moreover, negative solvation energies and adsorption energies were obtained, which therefore shows that the engineered surfaces are highly efficient in trapping carboplatin. The relatively strong adsorption energies show that the mechanism of adsorption is by chemisorption, and K- and Na-doped metal clusters acted as better sensors for carboplatin. Also, the topological analysis in comparison to previous studies shows that the nanoclusters exhibited very high stability with regard to their relevant binding energies and hydrogen bond interactions.

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Section: Results and Discussionmentioning

confidence: 99%

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

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“…The sensitivity and conductivity of the studied sensor material were further studied and analyzed by invoking the popular Koopmans approximation. 35 Quantum chemical indicators were used, such as chemical hardness ( η ), which is described as the resistance of atoms or atom groups to charge transfer; 36 electronegativity ( χ ), the tendency of an atom or atom group to attract electrons; 37 chemical potential ( μ ) or electronic potential, the measure of the likelihood of an atom or group of atoms to escape its ground/non-excited state; 38 electrophilicity index ( ω ), a measure of the electron acceptor affinity to gain an additional electronic charge from the surrounding systems; 39 and chemical softness ( σ ), which correctly describes the tendency of an atom to receive electron/electrons. 40 These parameters provide more elucidation into the reactivity, chemical stability, and intermolecular interactions, as well as the electric and optical properties of the titled systems, which were estimated using Koopmans' approximation and conceptual density theory.…”

Section: Resultsmentioning

confidence: 99%

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂for NH₃gas detection

et al. 2022

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“…If the laplacian at a point is positive, that means the average of that point's neighbour's values is greater than the value at that point and if it is negative, the neighbour's value is lower than the value of that point. It was also shown that, laplacian electron density for NU/POM(NO 2 ) systems had the lowest value that was the only negative recorded (−0.0650) and with the highest electronic energy density (−0.1284) which indicate the occurrence of shared interaction, thus implies the covalent nature of the chemical bonds for both molecules that has been studied [32–35] . In addition, Yar et al [36] said the laplacian of the electron density with energy density are in the range of H‐bonding.…”

Section: Resultsmentioning

confidence: 93%

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

et al. 2022

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Herein, the aim of this work was to investigate the intermolecular interactions between polyoxometalate (POMs) as a drug-delivery system with nitrosourea at different sites: CH 3, COOH, NH 2, NO 2 and OCH 3 using density functional theory (DFT) at the M062X/LanL2DZ level of theory. The result showed that, the lowest bond lengths recorded for the adsorbate and the nanocage were 1.40Å, 1.64Å, 1.40Å and 1.57Å for NU/ POM(CH 3 ), NU/POM(NH 2 ), NU/POM(NO 2 ) and NU/POM(OCH 3 ) respectively. The NU/POM(NO 2 ) system had the highest adsorption energy in the three phases: À 32.039, À 26.95, and À 29.38 kcal/mol for gas, solvent, and benzene respectively and the lowest was shown in NU/POM(OCH 3 ) with À 14.10, À 10.33, À 12.29 kcal/mol. The energy gap was found to be the highest in NU/POM(NO 2 ) with 5.061eV followed by NU/POM and NU/ POM(COOH) 4.020eV and 4.003eV respectively. It has been clearly shown that NU/POM(NO 2 ) density peak in the Highest occupied molecular orbital and Lowest unoccupied molecular orbital (HOMO/LUMO) plot was above 5 and this go in line with the electronic properties possessing a stable nature. In the NBO analysis, after adsorption of the nitrosourea (NU), the NU/ POM(NO 2 ) system recorded the highest energy with 1309.42 kcal/mol and the lowest in NU/POM(OCH 3 ) with 921.75 kcal/mol. The system with NO 2 possess more stability, chemical hardness, electrophilicity index and strong interactions. It has a better surface interaction than other compounds found in Nitrosourea.

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Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

Cited by 79 publications

References 38 publications

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂for NH₃gas detection

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

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Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM

Cited by 79 publications

References 38 publications

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds

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RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂for NH₃gas detection