Theoretical study of the properties of phosphonate

Leyssens, Tom;Peeters, Daniel
(2004) Journal of Molecular Structure: THEOCHEM — Vol. 673, n° 1-3, p. 79-86 (2004)

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An ab initio study of the properties of the phosphonate functional group is presented in this paper. Methods like HF, DFT, MP2(4), QCISD are used to estimate structural and energetic behaviour and obtain charge distribution. The phosphonate radical and its positive and negative ion are considered as well as neutral and negatively charged organic radicals, in order to give a comparison between these situations. By the use of different properties, the influence of the phosphonate group on organic radicals is discussed and clarified. (C) 2004 Elsevier B.V. All rights reserved.
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Leyssens, T., & Peeters, D. (2004). Theoretical study of the properties of phosphonate. Journal of Molecular Structure: THEOCHEM, 673(1-3), 79-86. https://doi.org/10.1016/j.theochem.2003.12.001 (Original work published 2004)