Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes

Selvarengan Paranthaman, Jiwon Moon, Joonghan Kim, Dong Eon Kim, Tae Kyu Kim

Research output: Contribution to journalArticle

7 Citations (Scopus)

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. (Graph Presented).

Original languageEnglish
Pages (from-to)2128-2134
Number of pages7
JournalJournal of Physical Chemistry A
Volume120
Issue number13
DOIs
Publication statusPublished - 2016 Apr 7

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes'. Together they form a unique fingerprint.

  • Cite this