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Bonding of atomic phosphorus to polycyclic hydrocarbons and curved graphitic surfaces
Departamento Quimica Organica, Campus Fuentenueva, Universidad de Granada.
Departamento Quimica Organica, Campus Fuentenueva, Universidad de Granada.
NMRC, University College, Lee Maltings, Cork.
2003 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 125, no 8, p. 2301-2306Article in journal (Refereed) Published
Abstract [en]

We present a theoretical study of the bonding of atomic phosphorus to planar hydrocarbons and to curved graphite-like surfaces. We find that bonding of phosphorus to planar polycyclic hydrocarbons induces curvature away from the phosphorus atom, as defined by the pyramidalization angle. Similarly, bonding of atomic phosphorus to the [5,5] fulvalene-circulene semifullerene and buckminsterfullerene is only possible on the convex side of the carbon surface. On the other hand, we find the interaction of atomic phosphorus with the concave side of fullerene-like surfaces to be nonbonding for both quartet and doublet spin states. We find the prerequisite for stable epoxy-type bonds within these systems is the ability of the carbon atoms to maintain or induce curvature away from the P···C=C bond.

Place, publisher, year, edition, pages
2003. Vol. 125, no 8, p. 2301-2306
Identifiers
URN: urn:nbn:se:ltu:diva-11538DOI: 10.1021/ja027520+Local ID: a89d015d-2222-44a2-8b62-97379bd7e6c8OAI: oai:DiVA.org:ltu-11538DiVA, id: diva2:984488
Note
Upprättat; 2003; 20130302 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Larsson, Andreas

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