Probing the structural and magnetic properties of transition metal-benzene anion complexes.
Dalton Trans
; 40(17): 4578-89, 2011 May 07.
Article
en En
| MEDLINE
| ID: mdl-21437303
Two types of transition metal-benzene anion complexes, (titanium)(n)(benzene)(m)â» and (cobalt)(n)(benzene)(m)â» (n ≤ 2, m ≤ 3) have been determined using density functional theory. The photoelectron spectra of Ti(n)Bz(m)â» and Co(n)Bz(m)â» (n ≤ 2, m ≤ 3) were discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of several low-energy isomers obtained by the structural optimization procedure. The binding of Ti and Co atoms to benzene molecules is accounted by 3d-π bonds, as revealed by the molecular orbitals. The topology of the electronic density has been analyzed, suggesting that the C-C bonds were weakened in the transition metal-benzene complexes in comparison to those in free benzene. Spin density distribution results show the spin densities for Ti(n)Bz(m)â» and Co(n)Bz(m)â» (n ≤ 2, m ≤ 3) reside mainly on the metal Ti and Co centers (70%-90%). A shift to lower magnetic moment with respect to the pure titanium/cobalt cluster anions indicates the solvent benzene molecule acts to demagnetize the bare titanium/cobalt cluster anions.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Dalton Trans
Asunto de la revista:
QUIMICA
Año:
2011
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Reino Unido