Electronic Structure and Chemical Bonding of La7Os4C9
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In the recently synthesized rare earth transition metal carbide La7Os4C9 one finds one-dimensional organometallic [Os4C9]21‑ polymers embedded in a La3+ ionic matrix. The electronic structure of the polymeric [Os4C9]21‑ chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Hückel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the C2 units in La7Os4C9 containing C2 units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic C2 units (dC-C=131 pm) in the solid is significantly increased relative to C2 2‑ or acetylene, because antibonding 1πg orbitals are partially filled by the Os-C2(1πg) bonding contribution found at and below the Fermi level.
Abstract
In the recently synthesized rare earth transition metal carbide La7Os4C9 one finds one-dimensional organometallic [Os4C9]21‑ polymers embedded in a La3+ ionic matrix. The electronic structure of the polymeric [Os4C9]21‑ chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Hückel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the C2 units in La7Os4C9 containing C2 units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic C2 units (dC-C=131 pm) in the solid is significantly increased relative to C2 2‑ or acetylene, because antibonding 1πg orbitals are partially filled by the Os-C2(1πg) bonding contribution found at and below the Fermi level.
참고문헌 (10)
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