Premium
Reaktive EC(p‐p)n‐Systeme, XXXVIII. Molekül‐ und Elektronenstruktur des 2‐(Diisopropylamino)‐1λ 3 ‐phosphaethins i Pr 2 NCP
Author(s) -
Becker Gerd,
Böhringer Matthias,
Gleiter Rolf,
Pfeifer KarlHeinz,
Grobe Joseph,
Van Duc Le,
Hegemann Marianne
Publication year - 1994
Publication title -
chemische berichte
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 0009-2940
DOI - 10.1002/cber.19941270612
Subject(s) - chemistry , crystallography , crystal structure , bond length , molecular geometry , x ray crystallography , electronic structure , molecular orbital , stereochemistry , triple bond , molecule , double bond , diffraction , computational chemistry , physics , organic chemistry , polymer chemistry , optics
Reactive EC(p‐p)π‐Systems, XXXVIII. — Molecular and Electronic Structure of 2‐(Diisopropylamino)‐1λ 3 ‐phosphaethyne i Pr 2 NCP The molecular structure of 2‐(diisopropylamino)‐1λ 3 ‐phosphaethyne i Pr 2 NCP ( 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), NC(sp) 131.2(3) pm, PCN 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 CN 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.