Haptotropic migration of M(CO)3 (M=Cr, Mo, W) on substituted phenanthrene

Organometallic chemistry of new carbon materials. Structure and dynamic behavior of group 6 metal tricabonyl complexes of graphene and perforated graphene: a DFT study

“…As far as we know, η 6 ,η 6 -IRHR activation barriers of tungsten complexes were neither experimentally nor theoretically studied, with the exception of a DFT investigation devoted to group 6 tricarbonyl complexes of exotic hydroxyl-and methoxysubstituted phenanthrenes. 24 Thus, there are no studies that allow correct comparison of experimental and theoretical data with respect to the nature of the metal within the group 6 triad.…”

Influence of Ion Pairing in Inter-Ring Haptotropic Rearrangements in Cationic Cyclopentadienyl Complexes of Ruthenium with Naphthalene: A DFT Investigation

“…Thermally induced intramolecular η 6 :η 6 -IRHR processes have been investigated experimentally (for labeled complexes) and theoretically. Since the pioneering semiempirical work of Albright et al, DFT investigations have been performed mostly for chromium tricarbonyl complexes of PAL − and only to some extent for molybdenum and tungsten . On the other hand, it is quite strange and intriguing that η 6 :η 6 -IRHR in synthetically available and very stable PAL complexes of the iron triad (Fe, Ru, Os), which are important from a synthetic practical point of view, have been virtually not investigated. − The influence of photochemical activation on such rearrangements has been poorly and not thoroughly investigated, although many thermally induced reactions have photochemical analogues − which might be quite complex and possibly involve not only the lowest triplet state .…”

Chromium Tricarbonyl and Chromium Benzene Complexes of Graphene, Their Properties, Stabilities, and Inter‐Ring Haptotropic Rearrangements – A DFT Investigation

“…It is possible to explain this by the fact that the mechanism for most of these processes might be quite complicated and may involve not just the lowest triplet state. [25] Since the semi-empirical work of Albright et al, [26] 101 several quantum chemical investigations, mostly at the DFT level, of η n ,η n -IRHRs have been performed mainly for chromium tricarbonyl complexes of PALs [2,3,5,6,10] and to a considerably lesser extent for other transition metals. [7,8,18,[22][23][24]27,28] As such dynamic behavior could be 106 important for electronics, materials science, and catalysis, we have thoroughly investigated molecular models of chromium complexes of graphene to stimulate experimental investigations of transition-metal complexes of carbon allotropes such as fullerenes, graphites, nanotubes, or 111 graphenes.…”