Journal of Computer-Aided Molecular Design 2010-03-01

Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies.

Austin B Yongye, Marc A Giulianotti, Adel Nefzi, Richard A Houghten, Karina Martínez-Mayorga

Index: J. Comput. Aided Mol. Des. 24(3) , 225-35, (2010)

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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 (theta) and C24-C17-C31-C48 (psi) employing a grid resolution of 30 degrees . 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 Pt(2+) 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.