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 rearrangementsстатья
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Дата последнего поиска статьи во внешних источниках: 10 августа 2018 г.
Аннотация: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 h6 , h6 -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 h4 , h4 -IRHR in the trans and cis isomers, respectively.