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Jelemenska, Ingrid; Zalibera, Michal; Rapta, Peter; Dobrov, Anatoly A.; Arion, Vladimir B.; Bucinsky, Lukas
Theoretical Chemistry accounts, 2024/4, Letnik: 143, Številka: 4Journal Article
The anti ( a ) to syn ( s ) isomerization pathway of the deprotonated form of the dimer with two nickel(II) 15-membered octaazamacrocyclic units connected via a carbon–carbon (C–C) σ bond was investigated. For the initial anti ( a ) structure, a deprotonation of one of the bridging ( sp 3 hybridized) carbon atoms is suggested to allow for an a to s geometry twist. A 360° scan around the bridging C–C dihedral angle was performed first to find an intermediate geometry. Subsequently, the isomerization pathway was explored via individual steps using a series of mode redundant geometry optimizations (internal coordinates potential energy surface scans) and geometry relaxations leading to the s structure. The prominent geometries (intermediates) of the isomerization pathway are chosen and compared to the a and s structures, and geometry relaxations of the protonated forms of selected intermediates are considered.
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