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Ab Initio Calculation of the Structure of 5-Chloro-1,2,4-triazole

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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.

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Authors and Affiliations

  1. Institute of Technical Chemistry, Urals Branch, Russian Academy of Sciences, Perm, 61400, Russia

    V. P. Feshin & E. V. Feshina

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  1. V. P. Feshin
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  2. E. V. Feshina
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Feshin, V.P., Feshina, E.V. Ab Initio Calculation of the Structure of 5-Chloro-1,2,4-triazole. Chemistry of Heterocyclic Compounds 37, 95–99 (2001). https://doi.org/10.1023/A:1017544902053

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