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

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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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Acknowledgments

This work was supported by the State of Florida, Executive Officer of the Governor’s Office of Tourism, Trade and Economic Development, and by the National Science Foundation (CHE0455072 to R.A.H.). The authors thank the Florida State University High Performance Computing Facility for supercomputing time and Dr. Carmen Ortega-Alfaro for insightful discussions.

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  1. Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, FL, 34987, USA

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

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  1. Austin B. Yongye
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  3. Adel Nefzi
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Correspondence to Karina Martínez-Mayorga.

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Yongye, A.B., Giulianotti, M.A., Nefzi, A. et al. Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies. J Comput Aided Mol Des 24, 225–235 (2010). https://doi.org/10.1007/s10822-010-9328-6

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  • DOI: https://doi.org/10.1007/s10822-010-9328-6

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