Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization
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DOI: 10.1007/s00214-020-2569-0
Abstract: Bond orders are attributed a new role in rationalizing the electronegativity equalization (ENE) and maximum hardness (MH) rules. The following rules and theorems are formulated for chemical species (atoms, groups, molecules), X, Y, XY, their… read more here.
Keywords: hardness; electronegativity equalization; bond; bond orders ... See more keywords
Metal–metal bond distances and bond orders in dimanganese complexes with bidentate ligands: scope for some very short Mn–Mn bonds
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DOI: 10.1039/d0nj01305f
Abstract: Binuclear manganese complexes with covalent Mn–Mn bonds include dimanganese carbonyl complexes and dimanganese non-carbonyl complexes with bidentate anionic ligands. Density functional theory (DFT) using the M06-L functional is used to study some known dimanganese complexes… read more here.
Keywords: bond orders; bond; metal; short bonds ... See more keywords