Theoretical study of the influence of phosphorus containing substituents on organic molecules

Leyssens, Tom;Peeters, Daniel
(2004) Journal of Molecular Structure: THEOCHEM — Vol. 686, n° 1-3, p. 71-82 (2004)

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Abstract
An ab initio study of the importance of the phosphorus atom in PHY, PY2, POY2 (Y = -H, -CH3, -NH2, -OH and -F) functional groups is presented. Methods like HF, DFT, MP(2,4), QCISD(T), CCSD(T) are used to estimate structural and energetic behaviour and obtain charge distribution. The radicals and their positive and negative ions are considered as well as neutral and negatively charged organic compounds in order to compare these situations. By the use of different properties, the influence of the phosphorus containing groups and the importance of the phosphor-us atom in these substituents 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 influence of phosphorus containing substituents on organic molecules. Journal of Molecular Structure: THEOCHEM, 686(1-3), 71-82. https://doi.org/10.1016/j.theochem.2004.08.013 (Original work published 2004)