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- W2001498082 abstract "The geometries of square-planar Cu(mici)2n−2, mici−=HN–C(OCH3)–N–C(OCH3)–NH, and Cu(Hmici)2n, Hmici=HN–C(OCH3)–NH–C(OCH3)–NH, complexes with the copper oxidation state n=1 or 2 are optimized using MP2 treatment. The corresponding electronic structures are investigated in terms of Mulliken population analysis and AIM topological analysis of electron density. In agreement with experimental data, the preferred conformations of the complexes depend on the ligand (mici− prefers the methoxy-group at the central nitrogen whereas Hmici at the side nitrogen atoms) and not on the oxidation state of the central atom. The mechanical strain equilibrium in the metallacycle is changed mainly due to different π bonding of central C–N bonds of the ligands. The shielding by methoxy-groups is the main reason of the preferred site of deprotonation." @default.
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- W2001498082 date "2004-12-01" @default.
- W2001498082 modified "2023-09-23" @default.
- W2001498082 title "MP2 studies of copper complexes with bis(methoxycarbimido)amine and its anion" @default.
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- W2001498082 doi "https://doi.org/10.1016/j.theochem.2004.09.016" @default.
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