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• W2081736699 abstract "Abstract Calculations based on density functional methods (DFT) are carried out for the dithiophosphorus nickel complexes of the type [Ni(S2PR2)2] where R=H, Me and OMe. Geometrical parameters obtained by the calculation are in good agreement with reported X-ray structure. A Natural Bond Orbital analysis indicates that the Ni–S bond is mainly governed by charge transfer via a strong delocalization of the sulfur lone pair with ‘p’ character into the antibonding Ni–S bond orbital. These delocalization effects are quantitatively characterized through the second order perturbation theory analysis of the Fock matrix in NBO basis, which gives the energy lowering associated with such interactions. It shows that the principal contribution to the complex stabilization is by the delocalization of the sulfur lone pair. In addition, there are other important contributions to stabilization, mainly in the case of R=OMe for the presence of the oxygen lone pair." @default.
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• W2081736699 date "2006-08-01" @default.
• W2081736699 modified "2023-09-26" @default.
• W2081736699 title "Bonding and solvation preferences of nickel complexes [Ni(S2PR2)2] (R=H, Me, OMe) according a natural bond orbital analysis" @default.
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• W2081736699 doi "https://doi.org/10.1016/j.theochem.2006.04.039" @default.
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