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

6 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

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Organometallics
Density functional theory
density functional theory
molecular structure
Molecular structure
functionals
Bond length

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Paranthaman, Selvarengan ; Moon, Jiwon ; Kim, Joonghan ; Kim, Dong Eon ; Kim, Tae Kyu. / Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes. In: Journal of Physical Chemistry A. 2016 ; Vol. 120, No. 13. pp. 2128-2134.
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Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes. / Paranthaman, Selvarengan; Moon, Jiwon; Kim, Joonghan; Kim, Dong Eon; Kim, Tae Kyu.

In: Journal of Physical Chemistry A, Vol. 120, No. 13, 07.04.2016, p. 2128-2134.

Research output: Contribution to journalArticle

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