Computational Insights On Charge Transfer and Non-covalent Interactions of Antibacterial Compound 4-dimethylaminopyridinium pyridine-2-carboxylate pentahydrate

Tarika, J. D. Deephlin; Dexlin, X.D. Divya; Rathika, A.; Jayanthi, D. Deva; Kumar, Amit; Beaula, T. Joselin

doi:10.1016/j.molstruc.2022.132525

Cited by 16 publications

(5 citation statements)

References 47 publications

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“…Electrostatic interactions between atoms can also be explained through the NBO analysis, which provides a convenient means to investigate charge transfer or conjugated interactions in a molecular system . Electron density transfer from the bonding orbitals to the anti-bonding orbital can be identified in this analysis, helping to understand how these interactions contribute to the stability of a molecule. , In this approach, electron density (ρ) is utilized to determine the shape of the atomic orbital in the molecular environment and bonds. , The intermolecular hydrogen bonding and charge transfer between Lewis and non-Lewis orbitals can be estimated by the second-order perturbation energy described as E ( 2 ) = q i F i , j ε j − ε i 2 = normalΔ E i , j 2 where ε i and ε j are the diagonal elements of the density matrix that denote the orbital energies, q i is the donor orbital occupancy, F i,j are the off-diagonal Fock matrix elements, and Δ E i , j 2 is the stabilization energy …”

Section: Computational Detailsmentioning

confidence: 99%

“…49 Electron density transfer from the bonding orbitals to the anti-bonding orbital can be identified in this analysis, helping to understand how these interactions contribute to the stability of a molecule. 50,51 In this approach, electron density (ρ) is utilized to determine the shape of the atomic orbital in the molecular environment and bonds. 52,53 The intermolecular hydrogen bonding and charge transfer between Lewis and non-Lewis orbitals can be estimated by the second-order perturbation energy described as 54…”

Section: Natural Bond Orbitalmentioning

confidence: 99%

“…QTAIM analysis provides another powerful methodology to investigate the nature of the interaction between the atoms in a molecule . It can be used to make a topological description of a molecule, as proposed by Bader et al According to this theory, the points in space where gradient of electron density is equal to zero, i.e., ∇ρ( r ) = 0, are the critical points of the electron density .…”

Section: Computational Detailsmentioning

confidence: 99%

“…QTAIM analysis provides another powerful methodology to investigate the nature of the interaction between the atoms in a molecule. 51 It can be used to make a topological description of a molecule, as proposed by Bader et al 66 According to this theory, the points in space where gradient of electron density is equal to zero, i.e., ∇ρ( r ) = 0, are the critical points of the electron density. 67 The critical point could be equivalent to a minimum point, a maximum point, or a saddle point and can be categorized into one of the following: (1) atomic critical point (ACP), which signifies the geometrical position of an atom or nucleus (other than hydrogen) and geometrically represents a local maximum point of electron density in three-dimensional space; (2) bond critical point (BCP), which marks a critical point related to a bond of physical or chemical interaction; BCP is represented by a saddle point with two directions of maximum electron density; (3) ring critical point, which signifies a ring or set of atoms forming a ring.…”

Section: Computational Detailsmentioning

confidence: 99%

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Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

et al. 2023

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Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to capture and preferably remove them from ambient air. In this work, we investigate the intermolecular interaction between the pollutants such as CO, CO 2 , H 2 S, NH 3 , NO, NO 2 , and SO 2 gases with the Zn 24 and Zn 12 O 12 atomic clusters, using the density functional theory (DFT) at the meta-hybrid functional TPSSh and LANl2Dz basis set. The adsorption energy of these gas molecules on the outer surfaces of both types of clusters has been calculated and found to have a negative value, indicating a strong molecular-cluster interaction. The largest adsorption energy has been observed between SO 2 and the Zn 24 cluster. In general, the Zn 24 cluster appears to be more effective for adsorbing SO 2 , NO 2 , and NO than Zn 12 O 12 , whereas the latter is preferable for the adsorption of CO, CO 2 , H 2 S, and NH 3 . Frontier molecular orbital (FMO) analysis showed that Zn 24 exhibits higher stability upon adsorption of NH 3 , NO, NO 2 , and SO 2 , with the adsorption energy falling within the chemisorption range. The Zn 12 O 12 cluster shows a characteristic decrease in band gap upon adsorption of CO, H 2 S, NO, and NO 2 , suggesting an increase in electrical conductivity. Natural bond orbital (NBO) analysis also suggests the presence of strong intermolecular interactions between atomic clusters and the gases. This interaction was recognized to be strong and noncovalent, as determined by noncovalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. Overall, our results suggest that both Zn 24 and Zn 12 O 12 clusters are good candidate species for promoting adsorption and, thus, can be employed in different materials and/or systems for enhancing interaction with CO, H 2 S, NO, or NO 2 .

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Section: Computational Detailsmentioning

confidence: 99%

Section: Natural Bond Orbitalmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

et al. 2023

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“…In general, the asymmetric stretching vibrations of the methyl group occur in the range of 2962-2872cm -1 (18) . The bands at 3000cm -1 , 3020 cm -1 in the FT-Raman spectrum and 3022 cm -1 in the FT-IR of BBM are attributed to the CH asymmetrical stretching vibrations of S-CH 3 .…”

Section: Ch 3 Group Vibrationsmentioning

confidence: 99%

Spectroscopic, Vibrational and Topology Analysis of (2R, 3R) - Butanediol bis (Methanesulfonate)

Babila¹,

Ashlin²,

Sheela³

2022

IJST

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Objectives: To find the (2R, 3R)-Butanediol bis (methanesulfonate) (BBM) to be the most bioactive through DFT calculations and multi-spectroscopic investigations. Methods: BBM molecule was characterized by multi-spectroscopic investigations (FT-IR, FT-Raman, UV-Vis) and quantum chemical computations employing density functional theory with wB97XD and cam-B3LYP basis functional. Findings: The assignments of vibrational spectral features were made with the help of Gar2ped, which incorporates the Scaled Quantum Mechanical Force Field (SQMFF) methodology. The absolute energy gap between the frontier molecular orbitals (HOMO and LUMO) at room temperature and reactivity descriptors confirm that the molecule BBM is chemically active, to realize the charge transfer within the molecule and shows the best bioactive molecule. Moreover, the weak intramolecular interaction and evaluate the intermolecular interaction (hydrogen bonds) were revealed from quantum topological atoms in molecules and reduced density gradient plots. Novelty: BBM molecule was found to very good bioactive molecules, given the results of vibrational, topological, quantum computational methods and RDG analysis.

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Semi-coordination Cu–O bond on a copper complex featuring O,O-donor ligand as potential antibacterial agent: green synthesis, characterization, DFT, in-silico ADMET profiling and molecular docking studies

Syaima,

Prasetyo,

Rahardjo

et al. 2023

Struct Chem

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Computational Insights On Charge Transfer and Non-covalent Interactions of Antibacterial Compound 4-dimethylaminopyridinium pyridine-2-carboxylate pentahydrate

Cited by 16 publications

References 47 publications

Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

Spectroscopic, Vibrational and Topology Analysis of (2R, 3R) - Butanediol bis (Methanesulfonate)

Semi-coordination Cu–O bond on a copper complex featuring O,O-donor ligand as potential antibacterial agent: green synthesis, characterization, DFT, in-silico ADMET profiling and molecular docking studies

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Computational Insights On Charge Transfer and Non-covalent Interactions of Antibacterial Compound 4-dimethylaminopyridinium pyridine-2-carboxylate pentahydrate

Cited by 16 publications

References 47 publications

Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters

Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters

Spectroscopic, Vibrational and Topology Analysis of (2R, 3R) - Butanediol bis (Methanesulfonate)

Semi-coordination Cu–O bond on a copper complex featuring O,O-donor ligand as potential antibacterial agent: green synthesis, characterization, DFT, in-silico ADMET profiling and molecular docking studies

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Product

Resources

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Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters

Gas-Phase Interaction of CO, CO₂, H₂S, NH₃, NO, NO₂, and SO₂ with Zn₁₂O₁₂ and Zn₂₄ Atomic Clusters