Vibrational spectra and structures of 1,2,4-triazole derivatives

Autor: Mel'nikov, V. B., Baeva, L. F., Stolpakova, V. V., Pevzner, M. S., Gidaspov, B. V.
Zdroj: Chemistry of Heterocyclic Compounds; June 1977, Vol. 13 Issue: 6 p686-689, 4p
Abstrakt: The frequencies and forms of the normal vibrations of a number of azido derivatives of 1,2,4-triazole [3-bromo-5-azido-(I), 1-methyl-3razido-(II), and 3-azido-5-nitro-1,2,4-triazole (III)] were calculated. The inverse spectral problem for the parameters of the azido group was solved by the method of least squares. A similar method was used to calculate the potential energy constants of the triazole ring with the aid of data on the force fields of the previously investigated nitrotriazoles. It is shown that the introduction of electron-donor or electron-acceptor substituents in the triazole ring does not affect the force constants of the CN and NN bonds of the azido group. Transmission of the electronic effects in the ring as a function of the nature and position of the substituent was investigated.
Databáze: Supplemental Index