Abstract
Group-theoretical analysis and molecular orbital methods were used to obtain (in analytical form) the electronic structure and reactivity of the PO 3−4 , SO 2−4 and P2O 4−7 , S2O 2−7 anions. The reactivity of the anions is dictated by the availability of lone electron pairs on the top quasidegenerate MOs in the form of linear combinations of group orbitals from atomic orbitals (AOs) of peripheral oxygen atoms for PO 3−4 , SO 2−4 and the central (bridging) atom for P2O 4−7 , S2O 2−7 . These electron pairs are responsible for the donor-acceptor interactions during complexation, clustering, and other (addition, substitution, etc.) reactions.
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Original Russian Text Copyright © 2005 V. A. Zasukha, A. P. Shpak, V. V. Trachevskii, and E. V. Urubkova
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 3, pp. 405–415, May–June, 2005.
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Zasukha, V.A., Shpak, A.P., Trachevskii, V.V. et al. Electronic structure and reactivity of PO 3−4 , P2O 4−7 phosphate and SO 2−4 , S2O 2−7 sulfate anions. J Struct Chem 46, 393–403 (2005). https://doi.org/10.1007/s10947-006-0116-z
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DOI: https://doi.org/10.1007/s10947-006-0116-z