TY - JOUR
T1 - Electronic structure and metal-metal communication in (CpM) 2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes
T2 - A DFT investigation
AU - Garland, Maria Teresa
AU - Kahlal, Samia
AU - Carey, Desmond Mac Leod
AU - Arratia-Pérez, Ramiro
AU - Manríquez, Juan Manuel
AU - Saillard, Jean Yves
PY - 2011/10
Y1 - 2011/10
N2 - DFT calculations with full geometry optimization have been performed on the series (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni), as well as on the cations of the Fe, Co and Ni complexes. The compounds where M = Fe and Ni (as-indacene series) and M = Mn, Fe and Co (s-indacene series) were found to possess closed-shell ground states. In the mixed-valent cations as well as in the other open-shell species, the degree of metal-metal communication and the participation of the ligand into the spin density were evaluated. In general, the larger the total electron number, the larger the metal-metal communication and ligand participation to the frontier orbitals.
AB - DFT calculations with full geometry optimization have been performed on the series (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni), as well as on the cations of the Fe, Co and Ni complexes. The compounds where M = Fe and Ni (as-indacene series) and M = Mn, Fe and Co (s-indacene series) were found to possess closed-shell ground states. In the mixed-valent cations as well as in the other open-shell species, the degree of metal-metal communication and the participation of the ligand into the spin density were evaluated. In general, the larger the total electron number, the larger the metal-metal communication and ligand participation to the frontier orbitals.
UR - http://www.scopus.com/inward/record.url?scp=80053351137&partnerID=8YFLogxK
U2 - 10.1039/c1nj20240e
DO - 10.1039/c1nj20240e
M3 - Article
AN - SCOPUS:80053351137
SN - 1144-0546
VL - 35
SP - 2136
EP - 2145
JO - New Journal of Chemistry
JF - New Journal of Chemistry
IS - 10
ER -