Density functional theory interaction study of a polyethylene glycol-based nanocomposite with cephalexin drug for the elimination of wound infection
In this paper, density functional theory (DFT) simulations are used to evaluate the possible
use of a graphene oxide-based poly (ethylene glycol)(GO/PEG) nanocomposite as a drug …
use of a graphene oxide-based poly (ethylene glycol)(GO/PEG) nanocomposite as a drug …
[PDF][PDF] Crystal structure and Hirshfeld surface analysis of (Z)-4-{[4-(3-methyl-3-phenylcyclobutyl) thiazol-2-yl] amino}-4-oxobut-2-enoic acid
The title cyclobutyl compound, C18H18N2O3S, was synthesized by the interaction of 4-(3-
methyl-3-phenylcyclobutyl) thiazol-2-amine and maleic anhydride, and crystallizes in the …
methyl-3-phenylcyclobutyl) thiazol-2-amine and maleic anhydride, and crystallizes in the …
Effect of Substituents on Molecular Reactivity during Lignin Oxidation by Chlorine Dioxide: A Density Functional Theory Study
B Liu, L Liu, X Qin, Y Liu, R Yang, X Mo, C Qin… - International Journal of …, 2023 - mdpi.com
Lignin is a polymer with a complex structure. It is widely present in lignocellulosic biomass,
and it has a variety of functional group substituents and linkage forms. Especially during the …
and it has a variety of functional group substituents and linkage forms. Especially during the …
Synthesis, crystal structure, computational chemistry studies and Hirshfeld surface analysis of two Schiff bases, (E)-2-[(4-bromo-2-methylphenylimino)methyl]-4-methylphenol …
In this study, two Schiff bases,(E)-2-[(4-bromo-2-methylphenylimino) methyl]-4-methylphenol
(I) and (E)-2-[(4-bromo-2-methylphenylimino) methyl]-6-methylphenol (II) are synthesized …
(I) and (E)-2-[(4-bromo-2-methylphenylimino) methyl]-6-methylphenol (II) are synthesized …
X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5, 6 [H] quinoline-3 …
The title compounds of (I) and (II) have been synthesized and characterized by FT-IR and
NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray …
NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray …
Computational investigation of the interaction mechanisms of low‐density polyethylene (LDPE)/polyurethane and low‐density polyethylene (LDPE)/hexane systems …
The escalating frequency of oil spill incidents and industrial wastewater discharges
necessitates the development of effective remediation strategies. In this study, we conduct a …
necessitates the development of effective remediation strategies. In this study, we conduct a …
[PDF][PDF] Synthesis, Spectral Characterisation and Biological Studies of Ni (II), Cu (II), Zn (II) and Cd (II) Complexes with 1, 2, 4-Triazole Based Bidentate Schiff Base
ABSTRACT Complexes of NiII, CuII, ZnII and CdII metal ions with a novel Schiff base ligand
4-(((3-ethyl-5-mercapto-4H-1, 2, 4-triazol-4-yl) imino) methyl)-2-methoxy-6-nitrophenol …
4-(((3-ethyl-5-mercapto-4H-1, 2, 4-triazol-4-yl) imino) methyl)-2-methoxy-6-nitrophenol …
Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2 …
In this study, the title compound is synthesized and characterized by X-ray diffraction
method, FT-IR, UV–Vis, TGA and NMR spectroscopy. The crystal packing is mainly …
method, FT-IR, UV–Vis, TGA and NMR spectroscopy. The crystal packing is mainly …
Two new cyclobutane derivatives of thiazolidin-4-ones: Synthesis, spectroscopic characterization, DFT quantum chemical calculations and determination of …
Ö Ekici, A Çukurovalı - Journal of Molecular Structure, 2025 - Elsevier
In the first stage of this study, 2-((4-(4-(3-methyl-3-phenylcyclobutyl) thiazol-2-yl) imino)
thiazolidin-4-one (compound 1) and 2-((4-(3-(2, 5-dimethylphenyl)-3-methylcyclobutyl) …
thiazolidin-4-one (compound 1) and 2-((4-(3-(2, 5-dimethylphenyl)-3-methylcyclobutyl) …
Quantitative structure-activity relationship studies and nonlinear optical properties of 2-phenylbenzofuran derivatives: a density functional theory study
Density Functional Theory calculations, in the ground state of 2-Phenylbenzofuran, were
carried out using the GGA-PBE, PBV86 and meta-GGA-TPSS hybrid functionals with 6-31G …
carried out using the GGA-PBE, PBV86 and meta-GGA-TPSS hybrid functionals with 6-31G …