Crystal structure and quantum chemical investigation of 4-(3,4-dichlorphenyl)-1,2,4-triazole |
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| Authors: | A. V. Virovets E. V. Lider V. N. Elokhina M. B. Bushuev L. G. Lavrenova |
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| Affiliation: | (1) Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk;(2) Novosibirsk State University, Novosibirsk;(3) Favorskii Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Irkutsk |
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| Abstract: | 1,2,4-Triazole derivative substituted in the 4th position — 4-(3,4-dichlorphenyl)-1,2,4-tirazole — has been synthesized. Crystal and molecular structure of the compound were determined by single crystal X-ray diffraction. Molecular geometry optimization and effective charge calculations were performed by DFT methods. |
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| Keywords: | 1,2,4-triazole synthesis crystal structure quantum chemical calculations |
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