On March 31, 2014, Aziz, Saadullah G.; Elroby, Shabaan A.; Alyoubi, Abdulrahman; Osman, Osman I.; Hilal, Rifaat published an article.Safety of 4-(p-Tolyl)-1H-1,2,3-triazole The title of the article was Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties. And the article contained the following:
The FTIR spectra of a series of 1H- and 2H- 1,2,3- and 1,2,4- triazoles and benzotriazoles were measured in the solid state. Assignments of the observed bands were facilitated by computation of the spectra using the d. functional B3LYP method with the 6-311++G** basis set. The theor. spectra show very good agreement with experiment Rigorous normal coordinate analyses have been performed, and detailed vibrational assignment has been made on the basis of the calculated potential energy distributions. Several ambiguities and contradictions in the previously reported vibrational assignments have been clarified. ‘Marker bands’ characterize the triazole ring were identified. The effect of substituents, the nature of the characteristic ‘marker bands’ and quenching of intensities of some bands are discussed. Comparison of the topol. of the charge d. distribution, and the elec. response properties of the 1H-, and 2H- isomers of both 1,2,3- and 1,2,4 triazole have been made using the quantum theory of atoms-in-mols. (QTAIM) by calculating the Laplacian of the electron d. (∇2ρ(r)). Anal. of the contour plots and relief maps of ∇2ρ(r) revealed that 1,2,3- and 1,2,4-triazoles showed completely different topol. features for the distribution of the electron d. Thus, while the 1,2,3-isomer is a very polar mol., the 1,2,4-isomer is much more polarizable. Bonding characteristics also showed different features. This would thus underlie the different features of their vibrational spectra. The reported vibrational assignment can be used for further spectroscopic studies of new drugs and biol. compounds containing the triazole ring. The experimental process involved the reaction of 4-(p-Tolyl)-1H-1,2,3-triazole(cas: 5301-96-2).Safety of 4-(p-Tolyl)-1H-1,2,3-triazole
The Article related to triazole benzotriazole ir spectrum elec response property mol topol, Physical Organic Chemistry: Absorption, Emission, Reflection, and Scattering Spectra (Ultraviolet and Visible, Infrared and Fourier Transform Infrared, Raman, Microwave, Photoelectron, Fluorescence, Phosphorescence, etc.) and other aspects.Safety of 4-(p-Tolyl)-1H-1,2,3-triazole
Referemce:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics