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Quantitative Assessment of Metal–Ligand Bonding in Halide-Containing Terpyridine Pincer Complexes of Group 10 Metals
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DOI：10.1002/jcc.70441.png)
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Abstract
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This study investigates metal–ligand bonding in planar pincer complexes [(tpy)M(X)]+, where M is Ni(II), Pd(II), or Pt(II) and X is a halide, using DFT and energy decomposition analysis. It shows that electrostatic interactions dominate the overall stability, while interaction strength decreases from fluoride to iodide. Orbital interactions contribute significantly (44.4%–50.2%) to the total attraction and are analyzed in detail under C2v symmetry through a1, a2, b1, and b2 components, revealing different metal–ligand overlap patterns. σ-type interactions are the main orbital contribution (62.7%–76.1%), followed by π interactions (19.4%–29.6%), including in-plane and out-of-plane components. δ-type interactions are minor (4.8%–7.7%) but arise from metal–ligand π* overlap. Charge transfer trends from ligand to metal correlate well with both electrostatic and total interaction energies, supporting a consistent bonding description across the series.
Keywords:
bonding analysis
density functional theory
energy decomposition analysis
interaction energy
pincer ligand
terpyridine
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