Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies |
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Authors: | Austin B Yongye Marc A Giulianotti Adel Nefzi Richard A Houghten Karina Martínez-Mayorga |
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Institution: | (1) Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, FL 34987, USA; |
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Abstract: | The potential energy surfaces of chiral tetraamine Pt(II) coordination complexes were computed at the B3LYP/LANL2DZ level
of theory by a systematic variation of two dihedral angles: C12–C15–C34–C37 (θ) and C24–C17–C31–C48 (ψ) employing a grid resolution
of 30°. Potential energy surfaces calculated using density functional theory methods and Boltzmann-derived populations revealed
strong preference for one diasteromer of each series studied. In addition, natural bond orbital analysis show that the minima
are stabilized predominantly by a combination of electronic interactions between two phenyl groups, the phenyl groups and
the Pt2+ ion, as well as with the amine groups. Additional experimental characterization of the diasteroisomers studied here is in
progress and will permit further molecular modeling studies with the appropriate stereochemistry. |
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