Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-7427
Authors: Becker, Gerd
Böhringer, Matthias
Gleiter, Rolf
Pfeifer, Karl-Heinz
Grobe, Joseph
Le Van, Duc
Hegemann, Marianne
Title: Molekül- und Elektronenstruktur des 2-(Diisopropylamino)-1λ3-phosphaethins iPr2NC≡P (Reaktive E=C(p-p)π-Systeme ; 38)
Other Titles: Molecular and electronic structure of 2-(diisopropylamino)-1λ3-phosphaethyne iPr2NC≡P (Reactive E=C(p-p)π-systems ; 38)
Issue Date: 1994
metadata.ubs.publikation.typ: Zeitschriftenartikel
metadata.ubs.publikation.source: Chemische Berichte 127 (1994), S. 1041-1045
URI: http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-58753
http://elib.uni-stuttgart.de/handle/11682/7444
http://dx.doi.org/10.18419/opus-7427
Abstract: The molecular structure of 2-{diisopropylamino)·1λ3-phosphaethyne iPr2NC=P (3) has been investigated by X-ray diffraction using a single crystal grown from the melt at -50.2°C. Bond distances and angles indicative for the electronic structure are: P≡C 155.2(2), N-C(sp) 131.2(3) pm, P-C-N 179.2(2)°, with a sum of angles 359.8° the nitrogen atom has a trigonal-planar coordination. The reported geometrical parameters of 3 have been reproduced by ab initio calculations (3-21G and DZP basis), showing that the lengthening of the P-C and the shortening of the C-N bond can be rationalized by the interaction of the π system of the triple bond with the 2p orbital at N. The He(I) photoelectron spectrum of 3 confirms the strong interaction.
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