Ab Initio Calculation of the Structure of 5-Chloro-1,2,4-triazole |
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| Authors: | V P Feshin E V Feshina |
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| Institution: | (1) Institute of Technical Chemistry, Urals Branch, Russian Academy of Sciences, Perm, 61400, Russia |
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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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| Keywords: | 5-chloro-1 2 4-triazole ab initio calculations 35Cl NQR |
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