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.

Oxybenzone is a common constituent of many commercially available sunscreens providing photoprotection from ultraviolet light incident on the skin. Femtosecond transient electronic and vibrational absorption spectroscopies have been used to investigate the nonradiative relaxation pathways of oxybenzone in cyclohexane and methanol after excitation in the UVA region. The present data suggest that...

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...

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...

DFT calculations were conducted to pursue deeper understandings on the mechanism and the explicit role of trace water in the DBU-catalyzed β-amination of NBS to chalcone. Being different from previously proposed by Liang et al., a cooperative participation of both DBU and water is noticed in the preferred mechanism. The preferential mechanistic scenario assisted by water undergoes three major s...

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive. Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the next generation of such nano sensors .The Keto-Enol tautomerization is one of the most common investigated subjects of isomerism in this regards, sensors are devices that are able to detect and change t...

Surface-enhanced Raman scattering (SERS) spectra of a metal-complexing ligand, immobilized to a silver electrode surface, exhibits significant structural changes upon application of modest potentials. A detailed spectroscopic investigation shows that the potential applied to the electrode surface governs the tautomerization equilibrium of the immobilized ligand, p-((8-hydroxyquinoline)azo)benze...

Excited-state intramolecular proton transfer (ESIPT) between two highly electronegative atoms, for example, oxygen and nitrogen, has been intensely studied experimentally and computationally, whereas there has been much less theoretical work on ESIPT to other atoms such as carbon. We have employed CASSCF, MS-CASPT2, RI-ADC(2), OM2/MRCI, DFT, and TDDFT methods to study the mechanistic photochemi...