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The QTAIM approach to chemical bonding between transition metals and carbocyclic rings: a combined experimental and theoretical study of ([[eta].sup.5]-[C.sub.5][H.sub.5])Mn[(CO).sub.3], ([[eta].sup.6]-[C.sub.6][H.sub.6])Cr[(CO).sub.3], and (E)-{([[eta].sup.5]-[C.sub.5][H.sub.4])CF[double bond]CF([[eta].sup.5]-[C.sub.5][H.sub.4])}[([[eta].sup.5]]-[C.sub.5][H.sub.5]).sub.2][Fe.sub.2]

Authors :
Farrugia, Louis J.
Evans, Cameron
Lentz, Dieter
Roemer, Max
Source :
Journal of the American Chemical Society. Jan 28, 2009, Vol. 131 Issue 3, 1251-1268
Publication Year :
2009

Abstract

Multipole refinement of high-resolution X-ray diffraction is used for obtaining the experimental charge densities for ([[eta].sup.5]-[C.sub.5][H.sub.5])Mn[(CO).sub.3], ([[eta].sup.6]-[C.sub.6][H.sub.6])Cr[(CO).sub.3], and (E)-{([[eta].sup.5]-[C.sub.5][H.sub.4])CF[double bond]CF([[eta].sup.5]-[C.sub.5][H.sub.4])}[([[eta].sup.5]]-[C.sub.5][H.sub.5]).sub.2][Fe.sub.2] and the resultant densities are analyzed by using quantum theory of atoms in molecules (QTAIM). Other QTAIM indicators, including the virial paths, the delocalization indices and the source function, have shown that for the n-hapto ([[eta].sup.n]-[C.sub.n][H.sub.n])M unit, there is a very similar level of chemical bonding for all M-[C.sub.ring] interactions.

Details

Language :
English
ISSN :
00027863
Volume :
131
Issue :
3
Database :
Gale General OneFile
Journal :
Journal of the American Chemical Society
Publication Type :
Academic Journal
Accession number :
edsgcl.197871918