de Paz, Jose Luis G.; Elguero, Jose; Foces-Foces, Concepcion; Llamas-Saiz, Antonio L.; Aguilar-Parrilla, Francisco; Klein, Olivier; Limbach, Hans-Heinrich published the artcile< Theoretical study of the structure and tautomerism of N1-unsubstituted pyrazoles in the solid state>, Application In Synthesis of 13808-65-6, the main research area is pyrazole oligomer structure tautomerism MO.
Ab initio theor. calculations were performed on the pyrazole cyclic dimer, trimer and tetramers as well as on linear oligomers, assuming that there is no relaxation of the geometry during the proton transfer. The ground state and a wide variety of transition states, corresponding to different pathways for intermol. proton transfer, were explored, and the results compared with exptl. data from crystallog. and solid-state NMR spectroscopy. For the simplest case of the dimer, the reaction path corresponding to a double proton transfer was explored as well as the effect of relaxing the geometry.
Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry published new progress about Hartree-Fock method. 13808-65-6 belongs to class pyrazoles-derivatives, and the molecular formula is C9H7BrN2, Application In Synthesis of 13808-65-6.
Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics