Journal of Computer-Aided Molecular Design

, Volume 24, Issue 3, pp 225–235

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

Authors

  • Austin B. Yongye
    • Torrey Pines Institute for Molecular Studies
  • Marc A. Giulianotti
    • Torrey Pines Institute for Molecular Studies
  • Adel Nefzi
    • Torrey Pines Institute for Molecular Studies
  • Richard A. Houghten
    • Torrey Pines Institute for Molecular Studies
    • Torrey Pines Institute for Molecular Studies
Article

DOI: 10.1007/s10822-010-9328-6

Cite this article as:
Yongye, A.B., Giulianotti, M.A., Nefzi, A. et al. J Comput Aided Mol Des (2010) 24: 225. doi:10.1007/s10822-010-9328-6

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.

Keywords

Conformational analysis Platinum(II)-tetraamine complexes Natural bond orbital Potential energy surface

Supplementary material

10822_2010_9328_MOESM1_ESM.doc (903 kb)
Supplementary material 1 (DOC 903 kb)

Copyright information

© Springer Science+Business Media B.V. 2010