<i>AB INITIO</i> CALCULATION OF THE STRUCTURE OF 5-CHLORO-1,2,4-TRIAZOLE

Abstract

Three tautomeric forms of 5-chloro-1,2,4-triazole were calculated using the Hartree–Fock (ab initio) and Meller–Plesset methods in the 6-31G(d) basis. The ³⁵Cl NQR parameters were calculated using the occupancies of the 3p-components of the valence p-orbitals of the chlorine atom. The structure of this triazole was derived from the data obtained.

How to Cite
Feshin, V. P.; Feshina, E. V. Chem. Heterocycl. Compd. 2001, 37, 95. [Khim. Geterotsikl. Soedin. 2001, 99.]

For this article in the English edition, see DOI https://doi.org/10.1023/A:1017544902053