Table 1 The results of AdNDP analysis and occupied numbers of [M(CO)8]q (M, q = Ca, 2−; Sc, 1−; Ti, 0; V, 1+; Cr, 2+).
From: Applying the Jellium model to octacarbonyl metal complexes
AdNDP analysis | Orbital type | Occupied numbers (|ONs|) of orbitals | |||||
|---|---|---|---|---|---|---|---|
[Ca(CO)8]2− | [Sc(CO)8]− | Ti(CO)8 | [V(CO)8]+ | [Cr(CO)8]2− | |||
Localized MOs of CO | 8 × LP(O) | LPs on O atom | 1.98|e| | 1.98|e| | 1.97|e| | 2.00|e| | 1.98|e| |
16 × π(CO) | π-type bonds of CO | 2.00|e| (C: 0.47,O: 1.53) | 1.99|e| (C: 0.49,O: 1.50) | 2.00|e| (C: 0.52,O: 1.48) | 2.00|e| (C: 0.59,O: 1.41) | 2.00|e| (C: 0.47,O: 1.53) | |
8 × σ(CO) | σ-type bond of CO | 2.00|e| (C: 0.56,O: 1.44) | 2.00|e| (C: 0.57,O: 1.43) | 2.00|e| (C: 0.58,O: 1.42) | 2.00|e| (C: 0.54,O: 1.46) | 2.00|e| (C: 0.58,O: 1.42) | |
Delocalized MOs among ligands and metal | 1 × 9c-2e bonds | S-type bond with a1g, symmetry | 2.00|e| (C: 1.61,Ca: 0.39 | 2.00|e| (C: 1.54,Sc: 0.43 | 2.00|e| (C: 1.55,Ti: 0.45) | 2.00|e| (C: 1.54,V: 0.46) | 1.99|e| (C: 1.46,Cr: 0.53) |
3 × 9c-2e bonds | Px, Py and Pz bonds with t1u, symmetry | 1.99|e| (C: 1.63,Ca: 0.36) | 1.98|e| (C: 1.20,Sc: 0.78) | 1.97|e| (C: 1.31,Ti: 0.46) | 1.98|e| (C: 1.08,V: 0.90) | 1.99|e| (C: 1.60,Cr: 0.39) | |
3 × 9c-2e bonds | Dxy, Dyz, Dzx bonds with t2g, symmetry | 1.99|e| (C: 1.51,Ca: 0.48) | 1.98|e| (C: 1.56,Sc: 0.42) | 1.98|e| (C: 1.07,Ti: 0.91) | 1.98|e| (C: 1.53,V: 0.45) | 1.98|e| (C: 1.75,Cr: 0.23) | |
1 × 9c-2e bonds | F bond with a2u, symmetry | 1.98|e| (C: 1.98,Ca: 0) | 1.98|e| (C: 1.98,Sc: 0) | 1.97|e|) (C: 1.97,Ti: 0) | 1.98|e|) (C: 1.98,V: 0) | 1.99|e|) (C: 1.99,Cr: 0) | |
2 × 17c-2e bonds | Dz2, Dx2−y2 bonds with eg, symmetry | 2.00|e| (C: 1.12,O: 0.35, Ca: 0.53) | 1.98|e| (C: 0.85,O: 0.29, Sc: 0.86) | 2.00|e| (C: 0.58,O: 0.22, Ti: 1.20) | 2.00|e| (C: 0.32,O: 0.12, V: 1.56) | 2.00|e| (C: 0.17,O: 0.06, Cr: 1.77) | |
