The sugar-modified Schiff-base ligands derived from benzyl 2-deoxy-2-salicylideneamino-α-D-glucopyranoside (H2L(5-Br) and H2L(3-OMe)) were used to prepare the chiral oxidovanadium(V) complexes [VO(L(5-Br))(OMe)] (1) and [VO(L(3-OMe))(OMe)] (2) which can be isolated from a methanol solution as the six-coordinate complexes with an additional methanol ligand [VO(L(5-Br))(OMe)(MeOH)] (1-MeOH) and [...

The DNA binding of a naphthalimide drug conjugated through a piperazine containing linker with a pyrrolo[2,1-c][1,4]benzodiazepine (PBD) to d(AACAATTGTT)(2) was studied by a combination of high-resolution (1)H and (31)P 2D NMR spectroscopy and restrained molecular dynamics calculations in explicit solvent. The bifunctional hybrid binds with its PBD moiety covalently linked within the minor groo...

Aiming at the identification of an efficient computational protocol for the accurate NMR assessment of organosilanes in low-polarity organic solvents, (29)Si NMR chemical shifts of a selected set of such species relevant in organic synthesis have been calculated relative to tetramethylsilane (TMS, 1) using selected density functional and perturbation theory methods. Satisfactory results are obt...

UNLABELLED BACKGROUND A series of some novel arylazo pyridone dyes was synthesized from the corresponding diazonium salt and 6-hydroxy-4-phenyl-3-cyano-2-pyridone using a classical reaction for the synthesis of the azo compounds. RESULTS The structure of the dyes was confirmed by UV-vis, FT-IR, 1H NMR and 13C NMR spectroscopic techniques and elemental analysis. The solvatochromic behavior ...

The Hofmeister series has remained a mystery for more than a century. A detailed understanding of the interactions in ion-dissolved systems is still needed because the classical theories have failed to accommodate the specific ion effects. In this study, the interactions between ions, solvent and a model compound for proteins were explored using a direct nuclear magnetic resonance (NMR) approac...

The calculation of nuclear magnetic resonance (NMR) properties of organic compounds with heavy elements has been a computational challenge due to the importance of relativistic effects and the cost of relativistic calculations capable of capturing these effects. The heavy-atom effect on the chemical shift of light atoms also challenges the interpretation of NMR spectra of organic compounds, sin...

Polyglycerols are a class of multifunctional polymers obtained from the polymerization glycidol and its derivatives. Unlike poly(ethylene glycol) (PEG), which is most common polyether, polyglycerols can exhibit many functionalities on their side chains be renewable resources, mainly glycerol. Hereby, this study will focus glycidyl carbamates, new monomers readily available glycerol carbonate, c...

Theoretical approaches to the thermochemistry of silicate anions have so far focused on gas-phase molecular orbital and density functional theory (DFT) calculations. These calculations predict that in the presence of hydroxide ligands the most stable singly charged anion of the silicic acid H4SiO4 is the five-coordinated anion H5SiO5 . However, experimental evidence from in situ nuclear magneti...

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphoru...