The structures and properties of cis‐ and trans‐MeCl2(NH3)2, Me=Pd and Pt complexes, in ground and excited states*

Studies of structures, energetics, and charge distribution were performed for ground and lowest excited electronic states of MeCl2(NH3)2, Me=Pd and Pt complexes. Despite the similarity of the Pd and Pt elements, the differences in isomerization energies, ground-excited state separation energy, and electronic density distribution are significant. The MeN and MeCl bonds possess a different nature with the Cl accepting and the NH3 group donating electrons to the central metal. The bonds are more polarized in Pt-based complexes. The electronic excitations involve mostly the metal atom, and although they do not change the structure drastically, the excitations do, however, impact the charge distribution. Interaction energy decomposition for the ground state indicates that ammonia–metal interactions are dominated by the energy delocalization term. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 213–219, 2001

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