title: Prototropic tautomerism of 5-aryloxy-1(2)H-tetrazoles.
abstract: The structure of 5-(2,6-dimethylphenoxy)-1H- and 2H-tetrazoles together with those of 5-(2,6-diisopropyl-phenoxy)-1H and 2H-tetrazoles have been theoretically studied including absolute shieldings and energies. The conclusion of these studies is that a slow tautomerism between 1H- and 2H-tetrazoles cannot explain the experimental observations reported recently in the literature.
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D003903:Deuterium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D011522:Protons; D011789:Quantum Theory; D013777:Tetrazoles / Q000737:chemistry*
chemical_list: D011522:Protons; D013777:Tetrazoles; D003903:Deuterium