 |
 |
 |
Journal articles
1,6-Methano[10]annulene as prospective organometallic ligand from the annulene family A DFT study of transition metal π-complexes and their inter-ring haptotropic rearrangements
Abstract : The structural peculiarities (C1-C6 distances, bending of the ligand, conformation of organometallic group relative to the ligand, etc.), the isomerism and the mechanisms of inter-ring haptotropic rearrangements (IRHR) in Cr(CO)3 and CoCp complexes of 1,6-methano[10]annulene were investigated by DFT. An activation barrier of 28.0 kcal/mol, lower than that corresponding to naphthalene, was computed for the η6, η6-IRHR in the mononuclear chromium complex. In the case of the mononuclear cobalt species, activations barrier of 33.8 and 31.3 kcal/mol were computed for the η4, η4-IRHR in the trans and cis isomers, respectively.
Cited literature [34 references]
https://hal-univ-rennes1.archives-ouvertes.fr/hal-01809148
Contributor : Laurent Jonchère <>
Submitted on : Thursday, June 14, 2018 - 4:28:58 PM
Last modification on : Tuesday, January 12, 2021 - 4:47:33 PM
Long-term archiving on: : Monday, September 17, 2018 - 12:25:13 PM
Contributor : Laurent Jonchère <>
Submitted on : Thursday, June 14, 2018 - 4:28:58 PM
Last modification on : Tuesday, January 12, 2021 - 4:47:33 PM
Long-term archiving on: : Monday, September 17, 2018 - 12:25:13 PM
File
Gloriozov et al_1,6-Methano[10...
Files produced by the author(s)