Abstract
The geometric structure of monophenoxy-substituted cyclotriphosphazene P3N3Cl5OC6H5 conformers and nongeminally substituted cis, nongeminally substituted trans, and geminally substituted trans-P3N3Cl4(OC6H5)2 diphenoxy derivatives of cyclotriphosphazene was determined by the nonempirical Hartree-Fock and Kohn-Sham methods. These compounds can be used as templates for valence and programmed supramolecular synthesis. Secondary interactions between phenoxy groups stabilizing the molecular structure of the template were revealed and quantitatively analyzed in terms of electron and electron energy densities for nongeminally substituted cis-P3N3Cl4(OC6H5)2.
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Original Russian Text © M.F. Bobrov, G.V. Popova, V.G. Tsirel’son, 2008, published in Zhurnal Fizicheskoi Khimii, 2008, Vol. 82, No. 8, pp. 1458–1466.
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Bobrov, M.F., Popova, G.V. & Tsirel’son, V.G. Mono-and diphenoxy-substituted cyclotriphosphazenes: The molecular structure and interatomic interactions. Russ. J. Phys. Chem. 82, 1295–1302 (2008). https://doi.org/10.1134/S0036024408080104
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DOI: https://doi.org/10.1134/S0036024408080104