Dielectric relaxation and thermodynamical parameters of hydrogen bonded complexes for Heptanamide and Pentanamide with halogenated phenols in benzene

Basha, A. Aathif; Khan, F. Liakath Ali; Hussain, B.H Kabir

doi:10.1016/j.molliq.2022.119853

Cited by 14 publications

(5 citation statements)

References 42 publications

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“…The derived values of ε′ and ε″ are accurate to within ±1 and ±5%, respectively. With Abbe’s refractometer, the refractive index was calculated . The measurement error for the refractive index is +0.003.…”

Section: Methodsmentioning

confidence: 99%

“…With Abbe's refractometer, the refractive index was calculated. 31 The measurement error for the refractive index is +0.003. Using a water-circulating thermostat, the temperature of all of these measurements was kept at 30°C.…”

Section: (B) Noncovalent Interaction (Nci) Analysismentioning

confidence: 99%

“…15 To present the experimental results, a microwave region (9.34 GHz) at 298 K was used to study the dielectric behavior of PA+FP, CP, BP, and IP with benzene at different molar ratios. 16…”

Section: Introductionmentioning

confidence: 99%

“…The biological activity of the PA with FP, CP, BP, and IP compounds was predicted for the effect of the combination against different biological assays, which was employed using PASS . To present the experimental results, a microwave region (9.34 GHz) at 298 K was used to study the dielectric behavior of PA+FP, CP, BP, and IP with benzene at different molar ratios …”

Section: Introductionmentioning

confidence: 99%

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Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

Basha,

Ali Khan,

Kubaib

et al. 2023

ACS Omega

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This research describes the preparation of mixtures of new halogen-substituted phenol derivatives and their effects due to linkages with a fatty amide (pentanamide). The molecules were optimized using DFT, and the vibrational and electronic analysis was done subsequently. The energies of frontier molecular orbitals (FMOs) were used to estimate the global chemical reactivity parameters as we suggest that hydrogen-bonded networks may have contributed to the stability and reactivity of the compound. In addition to the experimental investigation, dielectric parameters were calculated. Fukui functions were analyzed to study the chemical reactivity. To get insight into interactions of σ → π* orbitals, natural bond orbital calculations were done. Additionally, surface analysis of the MEP and Hirshfeld charges were performed at the equivalent DFT levels. The research also indicated that both (interaction region indicator) IRI and (electron delocalize range) EDR would proficiently identify chemical-bonding and weak interaction regions, providing a significant advantage in exploring diverse chemical systems and reactions. This indicated that compounds could diffuse through noncovalent interactions, including intramolecular hydrogen bonding. Dielectric relaxation studies taken at five distinct molar ratios identified significant dielectric properties such as ε′, ε″, ε0, and ε∞. The PA with FP, CP, BP, and IP molecules has potential antiviral and antioxidant benefits for carbonic anhydrase, with favorable drug-like features and diverse biological benefits. Pharmacological effects were forecasted using the PASS server, and these molecules exhibited favorable pharmacokinetic properties.

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Section: Methodsmentioning

confidence: 99%

Section: (B) Noncovalent Interaction (Nci) Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

Basha,

Ali Khan,

Kubaib

et al. 2023

ACS Omega

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“…The NBO analysis proves to be an effective tool for demonstrating the natural Lewis structure of 5H2HM4HP [47]. It helps to identify the optimal orbital for the maximum supply of electron density and offers valuable insights into molecular interactions [48]. This analysis also facilitates the study of charge transfer and conjugation.…”

Section: Nbo Analysismentioning

confidence: 99%

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Kubaib,

Afroze,

Imran

et al. 2024

Int J of Quantum Chemistry

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The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV‐Visible data was investigated and compared with the calculated energy and oscillator strength using the TD‐DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein‐ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities.

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Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS

Kubaib

Imran

2023

J Mater Sci

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Dielectric relaxation and thermodynamical parameters of hydrogen bonded complexes for Heptanamide and Pentanamide with halogenated phenols in benzene

Cited by 14 publications

References 42 publications

Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes

Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS

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