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Updated: Mar 24, 2026
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic
Selvarengan Paranthaman1,2, Jiwon Moon3, Joonghan Kim3
1Department of Chemistry and Chemical Institute for Functional Materials, Pusan National University , Busan 609-735, Republic of Korea.
Abstract:
Herein a performance assessment of density functionals used for calculating the structural and energetic parameters of bi- and trimetallic Ru-containing organometallic complexes has been performed. The performance of four popular relativistic effective core potentials (RECPs) has also been assessed. On the basis of the calculated results, the MN12-SX (range-separated hybrid functional) demonstrates good performance for calculating the molecular structures, while MN12-L (local functional) performs well for calculating the energetics, including that of the Ru-Ru bond breaking process. The choice of appropriate density functional is a crucial factor for calculating the energetics. The LANL08 demonstrates the lowest performance of the RECPs for calculating the molecular structures, especially the Ru-Ru bond length.
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