The Acamprosate is a significant drug for alcohol abuse therapy, which may be an effective treatment for tinnitus, too. The Acamprosate has two possible tautomers, Keto and Enol tautomers. Each of the tautomers involves two important conformers. In this work, employing density functional theory (DFT) and handling the solvent effects with the PCM model, the structural parameters, energetic behav...

Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by the influence of substitution nature and size of these but also by the good correlation found be...

The electrochemical cathodic reduction of cyclic imides (maleimides) to succinimides can be achieved chemoselectively in the presence of alkene, alkyne, and benzyl groups. The efficiency of the system was demonstrated by using a 3D electrode in a continuous flow reactor. The reduction of 3,4-dimethylmaleimides to the corresponding succinimides proceeds with a 3:2 diastereomeric ratio, which is ...

The title compound [systematic name: 3-hy-droxy-2-(4-methyl-sulfonyl-2-nitro-benzo-yl)cyclo-hex-2-enone], C14H13NO7S, is the enol form of a benzoyl-cyclo-hexa-nedione herbicide. As a result of this tautomerization, there is intra-molecular O-H⋯O hydrogen bond enclosing an S(6) ring motif. The cyclo-hexene ring has an envelope conformation, with the central CH2 C atom as the flap. Its mean plane...

A domino sequence has been developed between vinyldiazoacetates and racemic allyl alcohols, involving five distinct steps. The sequence generates highly functionalized cyclopentanes with four new stereogenic centers as single diastereomers in 64-92% ee. The first step is a rhodium-catalyzed oxygen ylide formation, which is then followed by a [2,3]-sigmatropic rearrangement, an oxy-Cope rearrang...

(a) Draw the bi-molecular complex (see Figure 2 in the paper) using Avogadro. (b) Optimize the structure at B3LYP/6-31G** level of theory. (c) Prepare an input file for a relaxed scan (same level of theory) of the proton transfer using the modredundant option (check the manual page for opt ). Please include the option maxcyc=8 regarding the optimization. (Hint: which geometrical parameter do yo...

In this study we report about two novel azomethine–BODIPY dyads 1 and 2. The two dyads have been, respectively, synthesized by covalent tethering of tautomeric ortho-hydroxy aromatic azomethine moieties including N-salicylideneaniline (SA) and N-naphthlideneaniline (NA) to a BODIPY fluorophore. Both of the two dyads 1 and 2 show enol-imine (OH) structures dominating in the crystalline state. Dy...

The photophysics of methyl salicylate (MS) isomers has been studied using time-dependent density functional theory and large basis sets. First electronic singlet and triplet excited states energies, structure, and vibrational analysis were calculated for the ketoB, enol, and ketoA isomers. It is demonstrated that the photochemical pathway involving excited state intramolecular proton transfer (...