Stabilization of acepentalene by coordination to transition metals: a DFT investigation.
The possibility of stabilizing the unstable acepentalene (acp) molecule through coordination to transition metals is investigated by means of DFT calculations. Comparison with related experimentally known pentalene complexes indicate that their acp homologues are just slightly less stable, suggesting that they could be synthesized and isolated. Other original mono- and trinuclear species, such as M(acp)2 (M = Zr, Hf), Co3(acp)2-, and Nb3(acp)2+, are also predicted to be stable.
Vega
Andrés
A
Departamento de Quimica, Facultad de Ecología y Recursos Naturales, Universidad Nacional Andres Bello, Santiago, Chile.
Saillard
Jean-Yves
JY
D008956:Models, Chemical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D028561:Transition Elements / Q000737:chemistry*
D009942:Organometallic Compounds; D011083:Polycyclic Compounds; D028561:Transition Elements; C519944:acepentalene