The main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. In this respect, density functional theory (DFT) in conjunction with the quantum theory of atoms in molecule (QTAIM) has been employed to model the energetic and electronic features of tautomeric mechan...

Mechanistic insights into the reaction of an estrogen o-quinone with deoxyguanosine has been further investigated using high level density functional calculations in addition to the use of 4-hyroxycatecholestrone (4-OHE₁) regioselectivity labeled with deuterium at the C1-position. Calculations using the M06-2X functional with large basis sets indicate the tautomeric form of an estrogen-DNA addu...

the main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. in this respect, density functional theory (dft) in conjunction with the quantum theory of atoms in molecule (qtaim) has been employed to model the energetic and electronic features of tautomeric mechan...

Incubation of urocanase with 2-methylurocanate leads, after an initial normal reaction, to a time dependent inactivation of the enzyme. It is suggested that a tautomeric form of the product, 2-methyl-imidazolone propionate, is the actual inhibitor. On the basis of these and of published experimental data a novel mechanism is proposed for the urocanase reaction. The crucial and initial step is t...

A GC/MS method suitable to conduct practical toxicological analyses of unspecified opiates including hydrocodone or hydromorphone is presented. Silylation can be a convenient reaction to derivatize unknown analytes in toxicological samples. However, silylation of drugs with tautomeric keto/enol groups in molecular structure can cause analytical problems due to poor reproducibility. After using ...

Symmetrical and non-symmetrical diimines derived from dimedone were synthesized by the reaction of their corresponding enaminothiones with primary amines. The synthesized compounds were characterized using micro analytical data and NMR spectroscopy. Theoretical calculations by B3LYP/6-31G(d,p) level of theory show that the enolic form is the most stable within the possible tautomeric forms of t...

We have investigated deuterium-substitution and solvent effects for the keto-enol tautomerization of acetylacetone (Hacac) confined in 10 – 100 nm scale spaces (called extended-nano spaces) based on NMR spectroscopic results, and elucidated the tautomeric reaction mechanisms in the extended-nano spaces.

The reaction of CoCl(2).6H(2)O with m-BDTH(2) (1,3-benzeneditetrazol-5-yl) leads to [Co(C(8)H(6)N(8))(2)(H(2)O)(2)(CH(3)CN)(2)]Cl(2) (1). Both tetrazolic groups remain protonated existing in a 1H tautomeric form. A trifurcated chlorine atom and stacking interactions assemble compound 1 into a three-dimensional network.