Abstract

Based on the QTAIM methodology, the bonding interactions of Ru…Ru, Ru-Cp, Ru-H, and Ru-L (L is μ3-N=CPh, and μ-C=N-tBu) in the triruthenium complexes; [(Cp*Ru)3(μ-H)232-N=CPhH)(μ-C=N-tBu)] (1) and [{Cp*Ru(μ-H)}33-NCH2Ph)] (2) have been analyzed. The description of topological properties (both local and integral) for these complexes was successfully done. We found that there is no direct Ru…Ru bonding for all these complexes. Also, the multicenter interaction (5c-6e) is proposed for (Ru1-H1-Ru2-H2-Ru3) involving in core of cluster 1, while for (Ru1-H1-Ru2-H2-Ru3-H3) in cluster 2, an interaction is (6c-9e) delocalized over six membered Ru3(μ-H)3 ring. Finally, the different bridging ligands between complex 1 and 2 creates some changes in the computed properties related to them.