Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative

Crystal structure, spectroscopic and electronic features of 6-(Chloromethyl)uracil

Synthesis, molecular structure, spectral characterization, and biological activities of ethyl 2-(4-(4-chlorobenzyl)-3-methyl-6-oxopyridazin-1(6H)-yl)acetate

Quantum chemical calculations and interpretation of electronic transitions and spectroscopic characteristics belonging to 1-(3-Mesityl-3-methylcyclobutyl)-2-(naphthalene-1-yloxy)ethanone

The syntheses, antioxidant activities, acidity properties, experimental and theoretical investigations of vibrational spectra (FT–IR and micro–Raman), 13C and 1H NMR chemical shifts and electronic properties of 3–alkyl–4–[3– methoxy–4–(4–methylbenzoxy)benzylidenamino]–4,5–dihydro–1H–1,2,4–triazol–5–one (Me, Et and n–Pr) molecules have been presented for the first time. The new compounds were analyzed for their potential antioxidant activities in three different methods.The calculations of molecular structures, vibrational frequencies, 13C and 1H NMR chemical shifts and electronic absorption wavelengths of the title molecules were computed by using the DFT/B3LYP method with 6– 31G(d) basis set which was used to have the structural and spectroscopic data about the mentioned molecules in the ground state and the results calculated were compared with experimental values. Furthermore, gauge invariant atomic orbital (GIAO) 1H and 13C NMR chemical shifts in different solvents (gas phase, DMSO and cholorofom), UV–vis. TD– DFT calculations in ethanol solvent, the highest occupied molecular orbital (HOMO–1, HOMO), lowest unoccupied molecular orbital (LUMO, LUMO+1), molecular electrostatic potential map (MEP), atomic charges and thermodynamic properties of the title compounds have theoretically verified and simulated at the mentioned level. In addition, the calculated infrared intensities and Raman activities of the compounds under study have also been reported. Keywords: 1, 2, 4–triazol derivatives, Antioxidant activity, Vibrational spectroscopy, UV–vis spectroscopy, DFT/B3LYP method, 1H and 13C NMR chemical shifts.

Theoretical and spectroscopic (FT-IR, NMR and UV–Vis.) characterizations of 3-p-chlorobenzyl-4-(4-carboxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule

Complete 1H and 13C NMR chemical shift assignments of mono- to tetrasaccharides as basis for NMR chemical shift predictions of oligosaccharides using the computer program CASPER

Complete 1H and 13C NMR chemical shift assignments of mono-, di-, and trisaccharides as basis for NMR chemical shift predictions of polysaccharides using the computer program casper

NMR studies on UO 2+2 complexes with pyridoxal

1H and 13C NMR chemical shift investigations of hydrogenated small fullerene cages Cn, CnH, CnHn and CnHn+1: n = 20, 40, 58, 60

Synthesis, spectroscopic analysis (FT-IR, FT-Raman, UV, NMR), non-covalent interactions (RDG, IGM) and dynamic simulation on Bis(8‑hydroxy quinoline) salicylate salicylic acid

Transition metal hydrides are of great interest in chemistry because of their reactivity and their potential use as catalysts for hydrogenation. Among other available techniques, structural properties in transition metal (TM) complexes are often probed by NMR spectroscopy. In this paper we will show that it is possible to establish a viable methodological strategy in the context of density functional theory, that allows the determination of 1H NMR chemical shifts of hydride ligands attached to transition metal atoms in mononuclear systems and clusters with good accuracy with respect to experiment. 13C chemical shifts have also been considered in some cases. We have studied mononuclear ruthenium complexes such as Ru(L)(H)(dppm)2 with L = H or Cl, cationic complex [Ru(H)(H2O)(dppm)2]+ and Ru(H)2(dppm)(PPh3)2, in which hydride ligands are characterized by a negative 1H NMR chemical shift. For these complexes all calculations are in relatively good agreement compared to experimental data with errors not exceeding 20% except for the hydrogen atom in Ru(H)2(dppm)(PPh3)2. For this last complex, the relative error increases to 30%, probably owing to the necessity to take into account dynamical effects of phenyl groups. Carbonyl ligands are often encountered in coordination chemistry. Specific issues arise when calculating 1H or 13C NMR chemical shifts in TM carbonyl complexes. Indeed, while errors of 10 to 20% with respect to experiment are often considered good in the framework of density functional theory, this difference in the case of mononuclear carbonyl complexes culminates to 80%: results obtained with all-electron calculations are overall in very satisfactory agreement with experiment, the error in this case does not exceed 11% contrary to effective core potentials (ECPs) calculations which yield errors always larger than 20%. We conclude that for carbonyl groups the use of ECPs is not recommended, although their use could save time for very large systems, for instance in cluster chemistry. The reliance of NMR chemical shielding on dynamical effects, such as intramolecular rearrangements or trigonal twists, is also examined for H2Fe(CO)4, K+[HFe(CO)](-), HMn(CO)5 and HRe(CO)5. The accuracy of the theory is also examined for complexes with two dihydrogen ligands (Tp*RuH(H2)2 and [FeH(H2)(DMPE)2]+) and a ruthenium cluster, [H3Ru4(C6H6)4(CO)]+. It is shown that for all complexes studied in this work, the effect of the ligands on the chemical shielding of hydrogen coordinated to metal is suitably calculated, thus yielding a very good correlation between experimental chemical shifts and theoretical chemical shielding.

Theoretical and experimental investigation of 4-[(2-hydroxy-3-methylbenzylidene)amino]benzenesulfonamide: Structural and spectroscopic properties, NBO, NLO and NPA analysis

Synthesis, spectroscopic characterization, DFT, molecular docking and in vitro antibacterial potential of novel quinoline derivatives

Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide

Spectroscopic characterization of theN'-(4-nitrophenylcarbonothioyl) nicotinohydrazide molecule has been studied using both experimental (X-ray diffraction and IR spectroscopy) and quantum mechanical methods. The tautomeric energetic analysis, structural optimization parameters (bond lengths and angles), vibrational wavenumbers, UV-Vis. parameters, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface have been calculated by using DFT/B3LYP method with 6-311++G(2d,2p) level of theory to compare with the experimental results. The radical scavenging activity of the synthesized new compound was evaluated using three different test methods. For this purpose, 2,2'-azino-bis- (3-ethylbenzothiazoline-6-sulfonate) (ABTS), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity tests has been done.The pharmacokinetic, physicochemical, and toxicity properties have been defined by using drug-likeness and in silico ADMET studies. The interaction characterization with SARS-CoV-2 main protease (Mpro) of the title compound has been investigated via the help of a molecular docking study.