[HTML][HTML] Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and …

P Sangeetha, A Prabakaran, N Issaoui… - Journal of King Saud …, 2023 - Elsevier
The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++
G (d, p) basis set and density functional theory. Calculations were made on the molecules of …

Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic …

S Selvakumari, KM Potla, D Shanthi, A Irfan… - Journal of Molecular …, 2023 - Elsevier
Abstract Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in
the current investigation applying the DFT approach exercising 6–311++ G (d, p) as a …

Characterization of the electrical conductivity and chemical properties of camphorsulfonic acid protonated polyaniline/poly (vinyl acetate) composite films

Q Kang, H Takehara, T Ichiki - Polymer, 2023 - Elsevier
In this study, the electrical conductivity of polyaniline (PANI)/polyvinyl acetate (PVAc)/
camphorsulfonic acid (HCSA) composite films was investigated. The films were prepared via …

Vibrational spectroscopic, electronic influences, reactivity analysis and molecular docking studies of 2-Fluoro-4-iodo-5-methylpyridine

S Selvakumari, C Venkataraju, S Muthu… - Spectroscopy …, 2023 - Taylor & Francis
Geometrical optimization along with spectroscopic survey and electronic scrutiny of 2-Fluoro-
4-iodo-5-methylpyridine were carried out by exercising Density-functional theory. The …

Intertwining porous silicon with conducting polymer for high-efficiency stable Li-ion battery anodes

J Ryu, S Park, D Hong, S Shin - Korean Journal of Chemical Engineering, 2023 - Springer
Porous silicon anodes have been extensively investigated for the high-performance lithium-
ion battery, owing to their high capacity and structural robustness as dominantly …

Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents

P Sangeetha, NS Alharbi, AS Kazachenko… - Spectroscopy …, 2023 - Taylor & Francis
The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using
Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density …

Exploring 4-chloro chalcone: Synthesis, spectroscopic, chemical reactivity, topological, hirshfeld surface, drug-Likeness, molecular docking and assessment of …

P Chakkaravarthy, J Glory, CS Manikandababu… - Journal of Molecular …, 2024 - Elsevier
Chalcones are a significant class of naturally occurring chemical substances and their
derivatives are extremely influential in the field of biological industries. In the current study …

Enhanced Performance of Camphorsulfonic Acid-Doped Perovskite Solar Cells

A Wincukiewicz, E Wierzyńska, A Bohdan, M Tokarczyk… - Molecules, 2022 - mdpi.com
High-quality perovskite film with large grains and therefore reduced grain boundaries plays
a significant role in improving the power conversion efficiency (PCE) and ensuring good …

Chemical characterization, absolute configuration and optical purity of (1S)-(+)-and (1R)-(–)-10-camphorsulfonic acid

H Cheng, D Yan, L Wu, P Liang, Y Cai… - … Section C: Structural …, 2022 - journals.iucr.org
Comprehensive chemical characterization for two isomers of camphorsulfonic acid (CSA),
occasionally used in the manufacture of active pharmaceutical ingredients (APIs), was …