Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO2, and photochemistry

Garg, Komal; Fujita, Etsuko; Matsubara, Yasuo; Ertem, Mehmed Z.; Lewandowska-Andralojc, Anna; Sato, Shunsuke; Szalda, David J.; Muckerman, James T.

doi:10.1002/anie.201506961

Title: Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO₂, and photochemistry

Abstract

Here, we prepared two geometric isomers of [Ir(tpy)(ppy)H]⁺, previously proposed as a key intermediate in the photochemical reduction of CO₂ to CO, and characterized their notably different ground- and excited-state interactions with CO₂ and their hydricities using experimental and computational methods. Only one isomer, C-trans-[Ir(tpy)(ppy)H]⁺, reacts with CO₂ to generate the formato complex in the ground state, consistent with its calculated hydricity. Under photocatalytic conditions in CH₃CN/TEOA, a common reactive C-trans-[Ir(tpy)(ppy)]⁰ species, irrespective of the starting isomer or monodentate ligand (such as hydride or Cl), reacts with CO₂ and produces CO with the same catalytic efficiency.

Authors:

Garg, Komal ^[1]; Fujita, Etsuko ^[1]; Matsubara, Yasuo ^[2]; Ertem, Mehmed Z. ^[1]; Lewandowska-Andralojc, Anna ^[3]; Sato, Shunsuke ^[4]; Szalda, David J. ^[5]; Muckerman, James T. ^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States); PRESTO, Saitama (Japan); Kanagawa Univ., Yokohama (Japan)
Brookhaven National Lab. (BNL), Upton, NY (United States); Adam Mickiewicz Univ., Poznan (Poland)
PRESTO, Saitama (Japan); Toyota Central R&D Labs., Inc., Aichi (Japan)
Baruch College, CUNY, New York, NY (United States)

Publication Date:: Mon Nov 16 00:00:00 EST 2015

Research Org.:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1263904

Report Number(s):: BNL-111788-2016-JA
Journal ID: ISSN 1433-7851; R&D Project: CO026; KC0304030

Grant/Contract Number:: SC00112704

Resource Type:: Accepted Manuscript

Journal Name:: Angewandte Chemie (International Edition)

Additional Journal Information:: Journal Name: Angewandte Chemie (International Edition); Journal Volume: 54; Journal Issue: 47; Journal ID: ISSN 1433-7851

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; CO2 reduction; homogeneous catalysis; hydricity; iridium hydrides; photochemistry

Citation Formats


                    Garg, Komal, Fujita, Etsuko, Matsubara, Yasuo, Ertem, Mehmed Z., Lewandowska-Andralojc, Anna, Sato, Shunsuke, Szalda, David J., and Muckerman, James T. Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO2, and photochemistry.  United States: N. p., 2015. 
Web.  doi:10.1002/anie.201506961.

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                    Garg, Komal, Fujita, Etsuko, Matsubara, Yasuo, Ertem, Mehmed Z., Lewandowska-Andralojc, Anna, Sato, Shunsuke, Szalda, David J., & Muckerman, James T. Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO2, and photochemistry.  United States.  https://doi.org/10.1002/anie.201506961

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                    Garg, Komal, Fujita, Etsuko, Matsubara, Yasuo, Ertem, Mehmed Z., Lewandowska-Andralojc, Anna, Sato, Shunsuke, Szalda, David J., and Muckerman, James T. Mon .  
"Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO2, and photochemistry".  United States.  https://doi.org/10.1002/anie.201506961.  https://www.osti.gov/servlets/purl/1263904.

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@article{osti_1263904,

  title        = {Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO2, and photochemistry},

  author       = {Garg, Komal and Fujita, Etsuko and Matsubara, Yasuo and Ertem, Mehmed Z. and Lewandowska-Andralojc, Anna and Sato, Shunsuke and Szalda, David J. and Muckerman, James T.},

  abstractNote = {Here, we prepared two geometric isomers of [Ir(tpy)(ppy)H]+, previously proposed as a key intermediate in the photochemical reduction of CO2 to CO, and characterized their notably different ground- and excited-state interactions with CO2 and their hydricities using experimental and computational methods. Only one isomer, C-trans-[Ir(tpy)(ppy)H]+, reacts with CO2 to generate the formato complex in the ground state, consistent with its calculated hydricity. Under photocatalytic conditions in CH3CN/TEOA, a common reactive C-trans-[Ir(tpy)(ppy)]0 species, irrespective of the starting isomer or monodentate ligand (such as hydride or Cl), reacts with CO2 and produces CO with the same catalytic efficiency.},

  doi          = {10.1002/anie.201506961},

  journal      = {Angewandte Chemie (International Edition)},

  number       = 47,

  volume       = 54,

  place        = {United States},

  year         = {Mon Nov 16 00:00:00 EST 2015},

  month        = {Mon Nov 16 00:00:00 EST 2015}

}

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Title: Striking differences in properties of geometric isomers of [Ir(tpy)(ppy)H](+): Experimental and computational studies on their hydricities, interaction with CO2, and photochemistry

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Citation Formats

Excited-State Deprotonation and H/D Exchange of an Iridium Hydride Complex journal, November 2003

Photoswitchable Hydride Transfer from Iridium to 1-Methylnicotinamide Rationalized by Thermochemical Cycles journal, October 2014

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Excited-State Deprotonation and H/D Exchange of an Iridium Hydride Complex journal, November 2003

Artificial Photosynthesis and Solar Fuels journal, December 2009

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Efficient photochemical reduction of CO ₂ to CO by visible light irradiation of systems containing Re(bipy)(CO) ₃ X or Ru(bipy) ₃ ²⁺ –Co ²⁺ combinations as homogeneous catalysts
journal, January 1983

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journal, December 2009

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Syntheses and Properties of Emissive Iridium(III) Complexes with Tridentate Benzimidazole Derivatives
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Synthesis and properties of [Ru(tpy)(4,4′-X2bpy)H]+ (tpy=2,2′:6′,2″-terpyridine, bpy=2,2′-bipyridine, X=H and MeO), and their reactions with CO2
journal, March 2000

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Coordination mode-induced isomeric cyclometalated [Ir(tpy)(nbi)Cl](PF ₆ ) complexes: distinct luminescence, self-assembly and cellular imaging behaviors
journal, January 2017

A hexanuclear cobalt metal–organic framework for efficient CO ₂ reduction under visible light
journal, January 2017

Visible-light CO 2 photoreduction of polyoxometalate-based hybrids with different cobalt clusters
journal, January 2019

Photochemically Driven Reverse Water-Gas Shift at Ambient Conditions mediated by a Nickel Pincer Complex
journal, July 2018

Nickel Complexes of C-Substituted Cyclams and Their Activity for CO₂ and H⁺ Reduction
journal, July 2017