Journal of Computer-Aided Molecular Design

, Volume 24, Issue 3, pp 225-235

First online:

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

  • Austin B. YongyeAffiliated withTorrey Pines Institute for Molecular Studies
  • , Marc A. GiulianottiAffiliated withTorrey Pines Institute for Molecular Studies
  • , Adel NefziAffiliated withTorrey Pines Institute for Molecular Studies
  • , Richard A. HoughtenAffiliated withTorrey Pines Institute for Molecular Studies
  • , Karina Martínez-MayorgaAffiliated withTorrey Pines Institute for Molecular Studies Email author 

Rent the article at a discount

Rent now

* Final gross prices may vary according to local VAT.

Get Access


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.


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