Computational investigation compares stability and properties of linkage isomers in solvent phases, highlighting new insights into molecular behavior.
In this research, we explored the energetic stability of linkage isomers of Cp2VX2 (X = OCN and SCN) complexes at the BP86/6-311G(d,p) level of theory in gas and aqueous phases. Polarity and electronic spatial extent (ESE) of these complexes were illustrated. Energetic stability and polarity of the possible linkage isomers were compared in two phases. Computed solvation energy values of the studied complexes were reported. Also, frontier orbital energies and the SOMO-LUMO gap of complexes were compared. The character of metal–ligand bonds of molecules was analyzed by QTAIM and ELF computations. Besides, 14N NQR and ESR parameters of complexes were calculated.
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Ghiasi et al. (2026) studied this question.
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