ISSN:
0009-2940
Keywords:
λ3-Phosphaalkyne, 2-amino-
;
PE Spectroscopy
;
Calculations, ab initio
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Reactive E=C(p-p)π-Systems, XXXVIII. - Molecular and Electronic Structure of 2-(Diisopropylamino)-1λ3-phosphaethyne iPr2NC≡PThe 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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19941270612
