Shibl, Mohamed F.; Elroby, Shabaan A. K.; Hilal, Rifaat H. published an article in 2011, the title of the article was Solvent and substituent effects on the electronic structures of triazoles: computational study.Reference of 4-(p-Tolyl)-1H-1,2,3-triazole And the article contains the following content:
The tautomerization reaction of 1,2,3-triazole and some of its derivatives was studied and the transition states were located. The anal. of results indicates that 2H-triazole is more stable than the 1H-tautomer in all studied compounds in gas phase and in solution The p detachment energies and the geometries of the compounds studied were analyzed using d. functional theory (DFT) and Hartree-Fock (HF) methods in gas phase and solution Deprotonation takes place in all cases studied by the detachment of N-H p. The solvent effect on the stability the tautomeric and anion forms of studied compounds was examined using B3LYP/6-31G* level of theory by applying the polarizable continuum model. The experimental process involved the reaction of 4-(p-Tolyl)-1H-1,2,3-triazole(cas: 5301-96-2).Reference of 4-(p-Tolyl)-1H-1,2,3-triazole
The Article related to solvent substituent effect electronic structure triazole tautomerization, dft hartree fock transition state benzotriazole tautomerization, Physical Organic Chemistry: Rearrangements, Including Isomerization and Tautomerization and other aspects.Reference of 4-(p-Tolyl)-1H-1,2,3-triazole
Referemce:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics