A REMARKABLY BENT ALLENE - X-RAY CRYSTAL-STRUCTURE AND AB-INITIO CALCULATIONS

Authors
WEBER E SEICHTER W HESS B WILL G DASTING HJ
Citation
E. Weber et al., A REMARKABLY BENT ALLENE - X-RAY CRYSTAL-STRUCTURE AND AB-INITIO CALCULATIONS, Journal of physical organic chemistry, 8(2), 1995, pp. 94-96
Citations number
14
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
Journal title
Journal of physical organic chemistry → ACNP
ISSN journal
08943230
Volume
8
Issue
2
Year of publication
1995
Pages
94 - 96
Database
ISI
SICI code
0894-3230(1995)8:2<94:ARBA-X>2.0.ZU;2-N
Abstract
X-ray data on the crystal and molecular structure of bis(biphenyl-2,2' -diyl)allene, reveal a remarkably strong deviation from linearity (170 .1 degrees) of the allene unit of the molecule. Ab initio calculations involving dimers of molecules yield good correlation with this geomet ry, showing that the non linearity is due to packing effects in the cr ystal.