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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Original Russian Text Copyright © 2005 A. V. Virovets, E. V. Lider, V. N. Elokhina, M. B. Bushuev, and L. G. Lavrenova
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 2, pp.366–370, March–April, 2005.
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Virovets, A.V., Lider, E.V., Elokhina, V.N. et al. Crystal structure and quantum chemical investigation of 4-(3,4-dichlorphenyl)-1,2,4-triazole. J Struct Chem 46, 358–362 (2005). https://doi.org/10.1007/s10947-006-0054-9
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DOI: https://doi.org/10.1007/s10947-006-0054-9