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

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
Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules DOI Creative Commons
Danijela S. Kretić,

Marija I. Maslarević,

Dušan Ž. Veljković

et al.

Organics, Journal Year: 2025, Volume and Issue: 6(2), P. 17 - 17

Published: April 9, 2025

Understanding the factors that affect detonation performance of high-energy molecules (HEMs) is crucial for design novel explosives and fuels with desirable characteristics. While molecular factors, such as presence specific functional groups give organic explosive properties, are key determinants characteristics, other like geometry in crystal structures can also properties materials. Although it known slight deviations structure sensitivity nitroaromatic explosives, influence these variations on remains unknown. In this study, we extracted different same from Cambridge Structural Database calculated their velocities pressures using Kamlet–Jacobs equations. Results indicated geometries lead to non-negligible differences pressures. case 2,4,6-triamino-1,3,5-trinitrobenzene molecule, discrepancies among were be 7.68%. Analysis geometrical arrangements showed mainly consequence diverse non-covalent bonding patterns densities.

Language: Английский

Citations

0
Metal free synthesis of thermally stable blue fluorescent m-terphenyls by ring transformation of 2H-pyran-2-ones: chemical synthesis, spectroscopy and computational studies DOI Creative Commons

Priyanka B. Kole,

Kokila Sakthivel,

Sanja J. Armaković

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(24), P. 16960 - 16970

Published: Jan. 1, 2024

A simple yet convenient nucleophile-induced synthetic route for the construction of thermally stable fluorescent active functionalized stilbenes has been delineated.

Language: Английский

Citations

3
Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems DOI Open Access
Stevan Armaković, Daria Ilić, Boris Brkić

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(16), P. 8599 - 8599

Published: Aug. 7, 2024

Bee alarm pheromones are essential molecules that present in beehives when some threats occur the bee population. In this work, we have applied multilevel modeling techniques to understand molecular interactions between representative and polymers such as polymethyl siloxane (PDMS), polyethylene glycol (PEG), their blend. This study aimed check how these can be manipulated enable efficient separation of portable membrane inlet mass spectrometric (MIMS) systems using new membranes. The involved application powerful computational atomistic methods based on a combination modern semiempirical (GFN2-xTB), first principles (DFT), force-field calculations. As fundamental work material for molecules, considered PDMS polymer, well-known sorbent known applicable light polar molecules. To improve its applicability heavier two main factors—temperature addition PEG polymer. Additional insights into were obtained by studying intrinsic reactive properties noncovalent polymer chains.

Language: Английский

Citations

1
Cu-TiO2/Zeolite/PMMA Tablets for Efficient Dye Removal: A Study of Photocatalytic Water Purification DOI Open Access
Sanja J. Armaković, Milinko Perić, Andrijana Bilić

et al.

Catalysts, Journal Year: 2024, Volume and Issue: 14(11), P. 746 - 746

Published: Oct. 23, 2024

In this study, Cu-doped TiO2 combined with natural zeolite (ZT) was synthesized and applied as a fixed powder layer on poly(methyl methacrylate) (PMMA) tablets. The material’s morphology, structural, chemical properties were characterized using high-resolution scanning electron microscopy, Raman spectroscopy, Brunauer–Emmett–Teller analysis. antioxidant capacity evaluated by assessing the neutralization of hydroxyl radicals iron (III) ions. For first time, tablets Cu-TiO2 ZT deposited PMMA carrier investigated for removing two dyes, methyl orange (MO) methylene blue (MB), from water under simulated solar (SS) UVC irradiation. Under SS irradiation, Cu-TiO2/PMMA Cu-TiO2/ZT/PMMA achieved about 21% degradation MB after 240 min. This result is particularly noteworthy because radiation provides lower energy compared UVC, making process more economically efficient. Furthermore, photocatalysts are immobilized stable carrier, which enhances method’s cost-effectiveness reducing material loss simplifying recovery. presence ZT/PMMA tablets, 69% removed adsorption Additionally, we explored mechanism degradation, revealing that enhanced generation plays pivotal role in effective MB. At same photogenerated holes contribute to removal MO. overall results suggest obtained promising solution purification due their effectiveness, simplicity, low processing cost.

Language: Английский

Citations

1
A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations DOI
Mamta Pal, Anushree Maurya, Raj Shukla

et al.

Molecular Simulation, Journal Year: 2024, Volume and Issue: 50(15), P. 1246 - 1261

Published: Sept. 9, 2024

Language: Английский

Citations

0
Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules DOI Creative Commons
Stevan Armaković, Đorđe Vujić, Boris Brkić

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(20), P. 4908 - 4908

Published: Oct. 17, 2024

Sunscreen molecules play a critical role in protecting skin from ultraviolet radiation, yet their efficient detection and separation pose challenges environmental analytical contexts. In this work, we employ multilevel modeling approach to investigate the molecular interactions between representative sunscreen polydimethylsiloxane (PDMS) polymer, material widely recognized for its sorbent properties. Our goal is explore how these can be fine-tuned facilitate effective of portable membrane inlet mass spectrometry (MIMS) systems, potentially leading development new materials. Using combination advanced computational techniques-force field dynamics simulations, semiempirical GFN2-xTB, density functional theory calculations-we assess interaction strength noncovalent molecules, namely oxybenzone, naphthalene, benzo[a]anthracene, avobenzone, 1,3,5-trichlorobenzene, with PDMS. Additionally, effect temperature on evaluated, aim extending capacities PDMS beyond light polar larger, compounds. This study provides insights into molecular-level that may guide design novel materials separation.

Language: Английский

Citations

0
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