DFT Analysis on Adipic Acid to Propel Creative Advancements in Supercapacitor Technology DOI Open Access

P. Divya

International Research Journal of Multidisciplinary Technovation, Journal Year: 2024, Volume and Issue: unknown, P. 169 - 185

Published: Nov. 21, 2024

The increasing dependence on non-renewable resources for energy storage has accelerated the development of supercapacitor technology, which is now essential to portable devices and electric cars because its high-power density quick charge/discharge speed. Optimized geometry, weak C-H‧‧‧O hydrogen bonding interactions inside methylene groups affect bond lengths, carboxylic group in adipic acid (ADPI) shortens lengths (C14–C15 C4–C5). DFT simulations demonstrate a fair agreement experimental data. According vibrational studies, O-H C=O groups' frequencies are greatly influenced by reactive displayed -COOH derivatives. With theoretical values demonstrating significant PED contributions, these reduce stretching frequency, seen as an band at 3405 cm⁻¹ FT-IR spectra. In ADPI, atoms interact with neighboring atoms' σ* orbitals (O2-C4), (O12-C14), (C4-C5), (C14-C15), (O1-C4), (O11-C14) through lone pairs electrons localized O1 (LP2), O11 O2 (LP1), O12 (LP1); have fairly high stabilization 33.78, 17.91, 6.75, 6.75 kcal/mol, accordingly. Redox peaks increased specific capacitance scan rate revealed cyclic voltammetry study suggesting efficient electron transport, improved charge storage, encouraging prospects electrochemical applications. ADPI's appropriateness high-performance applications such supercapacitors supported impedance analysis, Nyquist plot decreased semicircle sharp low-frequency slope. This demonstrates effective transfer, ion diffusion, capacitive behavior.

Language: Английский

Sustainable Synthesis, DFT, Docking and In Vitro Evaluation of 6‐Mercaptopurine Syringic Acid Cocrystal: A Potent Drug for Breast Cancer Therapy DOI Open Access

T. Rajendran,

Azar Zochedh,

Kaliraj Chandran

et al.

International Journal of Quantum Chemistry, Journal Year: 2025, Volume and Issue: 125(5)

Published: Feb. 20, 2025

ABSTRACT The 6‐mercaptopurine syringic acid (6MPSY) a new drug–drug cocrystal has been synthesized by the neat grinding method. prepared 6MPSY screened powder x‐ray diffraction procedure and single phase was confirmed. Using density functional theory with B3LYP/6‐311++G (d, p) source set, structural parameters were computed associated of molecule reported earlier exhibit good agreement. Experimental FTIR UV–vis spectra documented to identify analyze group vibrational frequencies electronic behavior cocrystal. NBO study accomplished inter‐ intra‐molecular interactions established. inspection topological (MEP, ELF, LOL) non‐covalent (RDG, IRI, DORI) contacts exposed diverse groups links on electron localization color gauge pointer, respectively. Mulliken natural atomic charges have calculated depicted. Fukui studies gave reactive site high f + − for C10, C17, C33, H14 FMO analysis exhibits low energy gap 3.7612 eV that shows efficiency in terms chemical reactivity stability. In addition, thermodynamical calculated. anti‐breast cancer activity investigated through silico vitro analysis. docking outcomes range between −7.5 −9.3 kcal/mol, IC 50 value MDA‐MB‐231 breast cells 83.2 μg/mL.

Language: Английский

Citations

3
Potential impacts of solvents topological aspects, Vanderwal effect, spectral investigation, and biological features of dodecyl 3,4,5-trihydroxybenzoate: anti-viral agent DOI

J. Subha,

N.R. Sheela,

Riya Sebastian

et al.

Spectroscopy Letters, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 16

Published: Feb. 3, 2025

Language: Английский

Citations

0
Computational study on the Structural and Spectroscopic Properties, Solvent Effects, Topological Insights, and Biological Activities of 2-[1-(2, 4-dichlorobenzyl)-1H-indazol-3-yl] Propan-2-ol as an Anticonvulsant Drug DOI Open Access

Jaelyn O. Jenifer,

Ram Kumar A,

S. Selvaraj

et al.

International Research Journal of Multidisciplinary Technovation, Journal Year: 2025, Volume and Issue: unknown, P. 198 - 222

Published: March 30, 2025

In this study, computational methods were employed to investigate the structural, vibrational, chemical shift, topological, thermodynamical, and biological properties of 2-[1-(2,4-dichlorobenzyl)-1H-indazol-3-yl]propan-2-ol (DCBIP), along with solvent effects on its electronic spectra, frontier molecular orbitals (FMO), electrostatic potential (MEP) surfaces. Molecular geometry analysis identified seven bond types nine angles. Vibrational confirmed 108 fundamental modes associated OH, CO, CH, CC, CN, NN, CCl, CH₂, CH₃ functional groups. Chemical shift validated structural integrity DCBIP, deshielding observed for key carbons protons due electronegative interactions, hydrogen bonding, inductive from chlorine substituents. The consistent FMO energy gap (4.9797–4.9879 eV) across solvents suggests minimal influence, greater stability in polar environments. Natural orbital (NBO) strongest stabilization lone pair (LP) N4 donating antibonding σ*(C8-C9) (40.25 kJ/mol), enhancing delocalization indazole ring. Mulliken revealed O3 as most site C9 electropositive, while MEP maps nucleophilic regions over electrophilic sites aromatic hydrogens. specific heat capacity DCBIP (77.31 cal mol⁻¹K⁻¹) reflects moderate thermal absorption, influenced by vibrational contributions complex structure. Topological analyses highlighted electron localization at atoms (H32, H37), six-membered rings, presence van der Waals interactions steric DCBIP. docking studies 1EOU 5FDC demonstrated strong binding affinities -6.89 kcal/mol -7.45 kcal/mol, respectively, suggesting an anticonvulsant agent.

Language: Английский

Citations

0
A comprehensive investigation into the spectroscopic properties, solvent effects on electronic properties, structural characteristics, topological insights, reactive sites, and molecular docking of racecadotril: A potential antiviral and antiproliferative agent DOI

R. Manjula,

C. Pavithra,

A. Ram Kumar

et al.

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: unknown, P. 101702 - 101702

Published: April 1, 2025

Language: Английский

Citations

0
Computation-guided design and synthesis of substituted-benzamide Schiff-base derivatives DOI

Rachid Chebaki,

Lynda Golea,

Youcef Boumedjane

et al.

Materials Chemistry and Physics, Journal Year: 2025, Volume and Issue: unknown, P. 130949 - 130949

Published: April 1, 2025

Language: Английский

Citations

0
Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA] DOI Creative Commons

T Amna Sherin,

P V Abdul Nazar,

Sandhya Savita

et al.

BMC Chemistry, Journal Year: 2025, Volume and Issue: 19(1)

Published: May 29, 2025

This paper presents a theoretical analysis of the L-Lysine molecule using DFT (density functional theory) method with 6-311+ + G(d,p) basis set, quantum-mechanical atomistic simulation method. The research encompasses optimized chemical structure, vibrations, FMO, ELF, NLO, RDG, etc., to study molecule's intensive properties, stability, and other biological activities. IR UV spectra were analysed for spectrochemical study, VEDA program was used determine PED values. reactivity identified through Frontier molecular orbitals, Fukui, electrostatic potential. electron localization function reduced density gradient determined understand bonding electronic structure. temperature dependence on properties estimated. optical discussed by analyzing non-linear property. feasibility as therapeutic drug examined likeness concept. Molecular docking conducted acquire best ligand-receptor complex activity.

Language: Английский

Citations

0
Synthesis, Fluorescence Properties and Comparison Studies on 2-aminophenol Derivatives: Insights from DFT, Topology, Non-covalent Interactions and Molecular Docking Studies DOI

N. Elangovan,

R Yogeswaran,

G. Ajithkumar

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: June 4, 2025

Language: Английский

Citations

0
Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug DOI

Nand Lal Verma,

Shilendra Kumar,

Mohit Kumar

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 326, P. 125263 - 125263

Published: Oct. 9, 2024

Language: Английский

Citations

2
DFT Analysis on Adipic Acid to Propel Creative Advancements in Supercapacitor Technology DOI Open Access

P. Divya

International Research Journal of Multidisciplinary Technovation, Journal Year: 2024, Volume and Issue: unknown, P. 169 - 185

Published: Nov. 21, 2024

The increasing dependence on non-renewable resources for energy storage has accelerated the development of supercapacitor technology, which is now essential to portable devices and electric cars because its high-power density quick charge/discharge speed. Optimized geometry, weak C-H‧‧‧O hydrogen bonding interactions inside methylene groups affect bond lengths, carboxylic group in adipic acid (ADPI) shortens lengths (C14–C15 C4–C5). DFT simulations demonstrate a fair agreement experimental data. According vibrational studies, O-H C=O groups' frequencies are greatly influenced by reactive displayed -COOH derivatives. With theoretical values demonstrating significant PED contributions, these reduce stretching frequency, seen as an band at 3405 cm⁻¹ FT-IR spectra. In ADPI, atoms interact with neighboring atoms' σ* orbitals (O2-C4), (O12-C14), (C4-C5), (C14-C15), (O1-C4), (O11-C14) through lone pairs electrons localized O1 (LP2), O11 O2 (LP1), O12 (LP1); have fairly high stabilization 33.78, 17.91, 6.75, 6.75 kcal/mol, accordingly. Redox peaks increased specific capacitance scan rate revealed cyclic voltammetry study suggesting efficient electron transport, improved charge storage, encouraging prospects electrochemical applications. ADPI's appropriateness high-performance applications such supercapacitors supported impedance analysis, Nyquist plot decreased semicircle sharp low-frequency slope. This demonstrates effective transfer, ion diffusion, capacitive behavior.

Language: Английский

Citations

0