The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

Solid-state Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal Mo NMR experiments. Within a molecular approach, the effects of major computational param...

Solid-state (95)Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal (95)Mo NMR experiments. Within a molecular approach, the effects of major computation...

Polymorphism phenomena in P,P-[3]ferrocenophanes were studied by (31)P and (13)C solid-state NMR spectroscopy and suitable DFT calculations. "No-bond" indirect (31)P(31)P spin-spin coupling constants serve as a rather sensitive tool for the characterization of such systems, particularly since this NMR observable strongly depends on intermolecular PP distances and mutual orientations of the phos...

A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)]pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were ca...

Tacrine (9-amino-1,2,3,4-tetrahydroacridine) as a reversible inhibitor of acetylcholinesterase (AChE),was the first drug for the symptomatic treatment of Alzheimer’s disease (AD). NMR structuredetermination still presents some considerable challenges: the method is limited to systems ofrelatively small molecular mass, data collection times are long, data analysis remains a lengthyprocedure, and...

The molecular structure of capecitabine (a widely applied prodrug of 5-fluorouracil) was studied by multinuclear NMR measurements and DFT quantum mechanical calculations. One or two tautomeric forms in a solution were detected depending on the solvent used. In the organic solvents, a mixture of two forms of capecitabine was observed: carbamate and imine tautomers. In the aqueous solution, only ...

The ligand-field density functional theory (LFDFT) approach is employed for calculations of the Co nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (kkk, kkd, kdd, and ddd) of tris(1,2ethanediamine) cobalt(III) complex ion, [Co(en)3] . The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual rin...

in the present study, some new bis-imidazole derivatives have been prepared through four-components condensation of 2,6-bis (4-aminophenyl)-4-p-tolylpyridine, benzaldehyde derivatives, benzil and ammonium acetate in presence of acetic acid. the present methodology offers several advantages such as good yields, simple procedure, milder conditions and the possibility of introducing a variety of s...

bcn compounds have been researched theoretically and experimentally widely. in this paper, weintroduce the theoretical prediction of ternary b-c-n compounds. nmr spectroscopy was employedextensively to study these ternary nanostructures. we discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for h20134c9n4 structuredetermination. we calcul...