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[HTML][HTML] Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM
Ionic liquids (ILs) have lately piqued scientific attention due to their potential applications in
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
green transition technologies such as catalysis, electrochemistry, and photovoltaic. The …
Photovoltaic properties of novel reactive azobenzoquinolines: experimental and theoretical investigations
In this work, synthesis, characterization, DFT, TD-DFT study of some novel reactive
azobenzoquinoline<? index value=" azobenzoquinoline"?> dye<? index value=" dye"?> …
azobenzoquinoline<? index value=" azobenzoquinoline"?> dye<? index value=" dye"?> …
Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives
All dyes conduct but at different degrees of absorption; it is interesting to study the degree of
conductivity and absorptivity of novel reactive azo-dyes in respect to dye-sensitized solar …
conductivity and absorptivity of novel reactive azo-dyes in respect to dye-sensitized solar …
Synthesis, crystal structure, DFT calculations, NBO, Fukui function, NCI-RDG, Hirshfeld surface analysis, NLO properties and molecular docking analysis on (E)-N'-(3 …
In this study, we present the synthesis and characterization of a novel organic compound,(E)-
N'-(3-methoxybenzylidene)-2-(quinolin-8-yloxy) acetohydrazide. Our characterization …
N'-(3-methoxybenzylidene)-2-(quinolin-8-yloxy) acetohydrazide. Our characterization …
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@ QD) nanostructured as sensors for SO2 trap**
In view of the numerous environmental hazards and health challenges linked to sulfur (iv)
oxide (SO 2), an indirect greenhouse gas, and the resultant need to develop efficient gas …
oxide (SO 2), an indirect greenhouse gas, and the resultant need to develop efficient gas …
Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations
Abstract Transition metals Namely Rhodium (Rh), Iridium (Ir), and Cobalt (Co) doped silicon
carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles …
carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles …
Experimental and density functional theory studies on a zinc (II) coordination polymer constructed with 1, 3, 5-benzenetricarboxylic acid and the derived …
A coordination polymer with the composition C12H20O16Zn2 (ZnBTC)(BTC= benzene-1, 3,
5-tricarboxylate) was synthesized under hydrothermal conditions at 120° C, and its crystal …
5-tricarboxylate) was synthesized under hydrothermal conditions at 120° C, and its crystal …
A DFT insight into structure, NBO, NCI, QTAIM, vibrational, and NLO properties of cationic amino acid ionic liquid [Pro-H]+BF4−
H Singh - Structural Chemistry, 2024 - Springer
The structure, bonding, and nature of interactions present in monomeric and dimeric ionic
liquid [Pro-H]+ BF4− have been investigated. The electrochemical stability of [Pro-H]+ BF4 …
liquid [Pro-H]+ BF4− have been investigated. The electrochemical stability of [Pro-H]+ BF4 …
Synthesis and characterization of aniline‐based azo molecules: In vitro pharmacological and emission studies
RB Shakuntala, J Keshavayya… - …, 2024 - Wiley Online Library
The present work involves the synthesis of novel dispersed mono‐azo dyes using different
coupling components and 2‐methoxy‐5‐nitro aniline as amine through a simple and …
coupling components and 2‐methoxy‐5‐nitro aniline as amine through a simple and …
Effect of structure and interaction on physicochemical properties of new [Emim][BF3X] complex anion ionic liquids studied by quantum chemistry
Y Liao, D Sun, X Tang, S Han, X Dong, B Zhao… - Journal of Molecular …, 2024 - Springer
Context One of the key challenges in the industrial application of ionic liquids (ILs) is their
extreme characteristics, such as viscosity, glass transition temperatures, and conductivity …
extreme characteristics, such as viscosity, glass transition temperatures, and conductivity …