Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism: Dynamic NMR and DFT study

Kothanda Rama Pichaandi, Lara Kabalan, Sabre Kais, Mahdi M. Abu-Omar

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Experimental and DFT study on the ring flipping phenomenon from the two fused puckered five–membered rings in complex [PNP(Me)(CH3CN)Ir-ReO3][PF6] (2) and its derivative [PNP(Me)(CNtBu)Ir-ReO3][PF6] (3) is reported here. Dynamic NMR studies from 31P{1H}NMR on ring flipping revealed that complexes 2 and 3 possess ΔG value of 11.2 ± 0.3 and 9.2 ± 0.3 kcal/mol at 298 K respectively. Density Functional Theory (DFT) calculations concurred with the Potential Energy (PE) values of 12.36 and 8.09 kcal/mol respectively for the same phenomena. Also, DFT studies revealed that ring flipping and structural isomerism between 2 and its isomer [PNP(H)Ir-μ(CH2)-μ(O)-Re(O)2][PF6] (1) possess distinct transition states and can occur concurrently as observed experimentally.

Original languageEnglish
Pages (from-to)62-65
Number of pages4
JournalJournal of Organometallic Chemistry
Volume843
DOIs
Publication statusPublished - 1 Jan 2017

Fingerprint

Isomerism
dynamic structural analysis
Structural dynamics
Density functional theory
Nuclear magnetic resonance
density functional theory
nuclear magnetic resonance
rings
Potential energy
Isomers
Derivatives
isomers
potential energy
Proton Magnetic Resonance Spectroscopy

Keywords

  • Bimetallic complex
  • DFT
  • Potential energy
  • Ring flipping
  • Structural isomerism

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Ring flipping in heterobimetallic Re-Ir complexes and its effect on structural isomerism : Dynamic NMR and DFT study. / Pichaandi, Kothanda Rama; Kabalan, Lara; Kais, Sabre; Abu-Omar, Mahdi M.

In: Journal of Organometallic Chemistry, Vol. 843, 01.01.2017, p. 62-65.

Research output: Contribution to journalArticle

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AU - Kais, Sabre

AU - Abu-Omar, Mahdi M.

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