ArticleJournal of molecular modeling2026
Electronic effects on the stability of heteroleptic nickel(II) complexes with aromatic and aliphatic ligands.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextHeteroleptic metal complexes are attractive systems because their properties can be tuned by combining ligands with distinct donor atoms and electronic characteristics. Xanthates are versatile sulfur-donor ligands that influence the stability and electronic structure of metal complexes. Nickel(II) complexes containing xanthate and nitrogen-donor ligands are therefore suitable models for investigating how sulfur- and nitrogen-based coordination environments affect thermochemical stability and excited-state properties. Here, six Ni(II) complexes containing n-butyl xanthate (L1) or 2-methoxyethyl xanthate (L2), combined with ethylenediamine (en), 2,2'-bipyridine (bpy), or 1,10-phenanthroline (phen), were investigated. The results indicate that the formation of these heteroleptic complexes is thermodynamically favorable and governed by steric and electronic ligand effects.
methodsDFT calculations were performed using the M06L/def2-TZVP level of theory, chosen for its reliable description of transition metal systems, noncovalent interactions, and thermochemical properties at moderate computational cost. Geometry optimizations were carried out for six heteroleptic Ni(II) complexes ([Ni(en)(L1)
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