Abstract
The results of quantum-chemical calculations of the formation energy, equilibrium structure, and potential surface sections along the nonrigid degrees of freedom of the silver trifluoroacetate dimer are presented. Calculations were performed by the B3LYP method with the cc-pVTZ correlation-coherent basis for C, O, and F atoms using the basis and relativistic effective core potentials Stuttgart 1997 RSC for Ag atoms, and, for comparison, by the HF method in the 6-31G(d) basis and MP2 method in the 6-311G(df) basis for C, O, and F atoms using the basis and relativistic effective core potentials SBKJC for Ag atoms. The eight-membered ring is a rigid planar fragment with a bond order of 0.2 between the silver nuclei. The nearly free internal rotation of the CF3 group affects the geometrical parameters of the ring. It was substantiated that in electron diffraction experiments, the difficulties of interpretation could be explained not only by the presence of decomposition products in the sample, but also by possible oligomerization of silver trifluoroacetate.
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Original Russian Text Copyright © 2008 by Yu. I. Tarasov, Z. G. Bazhanova, D. M. Kovtun, A. I. Boltalin, B. K. Novosadov, and I. V. Kochikov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 49, No. 2, pp. 221–229, March–April, 2008.
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Tarasov, Y.I., Bazhanova, Z.G., Kovtun, D.M. et al. Quantum-chemical study of the silver trifluoroacetate dimer. J Struct Chem 49, 207–215 (2008). https://doi.org/10.1007/s10947-008-0116-2
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DOI: https://doi.org/10.1007/s10947-008-0116-2