Investigation of tautomerism and transition states in a derivative of 1,3,4-oxadiazole (A, B, C and D) in the gas phase and in solution and in a micro hydrated environment with 1-3 water molecules was performed by calculations at the DFT-B3LYP/6-311++G(d,p) level of theory. The solvent effect is taken into account via the self-consistent reaction field (SCRF) method. The geometries of four poss...

F13459 is a new inhibitor of synthesis and trafficking of virus glycoprotein isolated from the culture broth of a Penicillium sp. The molecular formula of F13459 was determined to be C27H28O11 by HRFAB-MS and NMR spectral analyses. The structure of F13459 was elucidated to be 3,4-dihydro-3,4,6,8-tetrahydroxy-3-methyl-1H-2-benzopyran-1-one 4-O-mycophenolate, an ester derivative of mycophenolic a...

The tautomerism of curcumin has been investigated in ethanol/water binary mixtures by using UV-Vis spectroscopy and advanced quantum-chemical calculations. The spectral changes were processed by using advanced chemometric procedure, based on resolution of overlapping bands technique. As a result, molar fractions of the tautomers and their individual spectra have been estimated. It has been show...

A nonheme iron catalyst catalyzed stereoselective oxidation of alkanes with H2O2 with remarkable efficiency and exhibiting an unprecedented high incorporation of water into the oxidized products. The present results challenge the canonical description of oxygenases, the standard oxo-hydroxo tautomerism that applies to heme systems and serves as a precedent for alternative pathways for the oxida...