Optimized structures of HCCH⋅⋅⋅AuX (X = OH, F, Cl, Br, CH3, CCH, CN, and NC) and H2CCH2⋅⋅⋅AuF complexes at the MP2 level.
Relationship of the interaction energy with the binding distance in HCCH⋅⋅⋅AuX complex.
(a)–(f) Schematic diagrams of some important orbital interactions.
Binding distance (R ⊥, Å), bond angle (∠HCC, degree), bond lengths (r, Å), and their changes (Δr, Å) in the complexes at the MP2 level.
Interaction energies (ΔE, kJ/mol) corrected with BSSE and deformation energy (DE, kJ/mol) in the complexes at the MP2 level.
Stretch frequency (v, cm−1) and its shift (Δv, cm−1), and intensity of stretch vibration (I, km/mol) in the complexes (C) and monomers (M) at the MP2 Level.
Second-order perturbation stabilization energy (E, kcal/mol), differences between NBO electron density in the complexes and the isolated ethylene, π bonding (Δπ C–C) and π anti-bonding orbitals (Δπ*C–C), and hybridization of C (sp n ).
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