Abstract
The vibrational spectra of 1,2,4-triazole and its 3-chloro and 3-bromo derivatives were calculated for the CS point symmetry group. The potential energy constants were computed, and it is shown that the force field of the triazole ring has the additivity property; i.e., it remains practically constant when electron-acceptor groups such as chlorine and bromine are introduced into the 3 position. The force constants of interaction of the valence and angular coordinates of the ring have high values; this is a characteristic of the considerable rigidity of the triazole ring. The fundamental frequencies in the experimental spectra were assigned on the basis of an analysis of the calculated forms of the normal vibrations.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1567–1570, November, 1972.
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Mel'nikov, V.V., Stolpakova, V.V. & Gidaspov, B.V. Vibrational spectra and structures of 1,2,4-triazole derivatives. Chem Heterocycl Compd 8, 1417–1420 (1972). https://doi.org/10.1007/BF00471887
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DOI: https://doi.org/10.1007/BF00471887