Open AccessElectronic structure and metal–metal communication in (CpM)2(as-indacene) and (CpM)2(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation
Author(s) -
M.T. Garland,
Samia Kahlal,
Desmond MacLeodCarey,
Ramiro ArratiaPérez,
Juan M. Manríquez,
JeanYves Saillard
Publication year - 2011
Publication title -
new journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.693
H-Index - 122
eISSN - 1369-9261
pISSN - 1144-0546
DOI - 10.1039/c1nj20240e
Subject(s) - chemistry , metal , ligand (biochemistry) , open shell , atomic orbital , molecular orbital , density functional theory , shell (structure) , electronic structure , electron configuration , crystallography , inorganic chemistry , electron , computational chemistry , molecule , ion , organic chemistry , biochemistry , physics , receptor , materials science , quantum mechanics , composite material
International audienceDFT 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
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom