X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes RuII(κ4-bda)(PR3)2 and RuII(κ3-bda)(PR3)3 (bda = 2,2'-bipyridine-6,6'-dicarboxylato)

Yazdani, Sima; Silva, Braden E.; Cao, Thomas C.; Rheingold, Arnold L.; Grotjahn, Douglas B.

doi:10.1016/j.poly.2018.12.033

Title: X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes Ru^II(κ⁴-bda)(PR₃)₂ and Ru^II(κ³-bda)(PR₃)₃ (bda = 2,2'-bipyridine-6,6'-dicarboxylato)

Abstract

We have examined coordination of PR₃ = triphenylphosphine, triethylphosphine, triisopropyl phosphite, trimethyl phosphite, and 1,3,5-triaza-7-phosphaadamantane (PTA) to the fragment Ru^II(bda) to better understand how different phosphine and phosphite ligands influence the electronic and structural properties of the Ru^II complexes. PTA and P(OMe)₃ afforded complexes with three phosphorus ligands bound to Ru, with the bda being tridentate (κ³-N,N,O) in complexes 4 and 5; for the other three phosphorus ligands, even in the presence of >2 equiv, only Ru^II(κ⁴-bda)(PR₃)₂ species 1–3 were seen. Both experimental and computational methods were used to study the complexes. Steric effects are the main factor determining whether bis- or tris(PR₃) complexes are formed. Cyclic voltammetry studies of the complexes revealed an increase in Ru^III/II potential upon having another phosphorus ligand in the equatorial position. Computational studies predict that the additional phosphine ligand in the equatorial plane of 4 engages in significant orbital mixing with the ruthenium center that results in lower energy bonding as compared to the axial phosphine ligands. Lastly, this work provides the first evaluation of phosphorus ligand steric and electronic effects on the Ru^II(bda) fragment.

Authors:

Yazdani, Sima ^[1]; Silva, Braden E. ^[1]; Cao, Thomas C. ^[1]; Rheingold, Arnold L. ^[2];

^[1]

San Diego State Univ., CA (United States)
Univ. of California, San Diego, La Jolla, CA (United States)

Publication Date:: Thu Dec 27 00:00:00 EST 2018

Research Org.:: San Diego State Univ., CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE

OSTI Identifier:: 1779502

Alternate Identifier(s):: OSTI ID: 1495649

Grant/Contract Number:: SC0018310

Resource Type:: Accepted Manuscript

Journal Name:: Polyhedron

Additional Journal Information:: Journal Volume: 161; Journal ID: ISSN 0277-5387

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; Ruthenium; phosphine and phosphite ligands; X-ray crystallography; DFT; electrochemistry

Citation Formats


                    Yazdani, Sima, Silva, Braden E., Cao, Thomas C., Rheingold, Arnold L., and Grotjahn, Douglas B. X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes RuII(κ4-bda)(PR3)2 and RuII(κ3-bda)(PR3)3 (bda = 2,2'-bipyridine-6,6'-dicarboxylato).  United States: N. p., 2018. 
Web.  doi:10.1016/j.poly.2018.12.033.

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                    Yazdani, Sima, Silva, Braden E., Cao, Thomas C., Rheingold, Arnold L., & Grotjahn, Douglas B. X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes RuII(κ4-bda)(PR3)2 and RuII(κ3-bda)(PR3)3 (bda = 2,2'-bipyridine-6,6'-dicarboxylato).  United States.  https://doi.org/10.1016/j.poly.2018.12.033

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                    Yazdani, Sima, Silva, Braden E., Cao, Thomas C., Rheingold, Arnold L., and Grotjahn, Douglas B. Thu .  
"X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes RuII(κ4-bda)(PR3)2 and RuII(κ3-bda)(PR3)3 (bda = 2,2'-bipyridine-6,6'-dicarboxylato)".  United States.  https://doi.org/10.1016/j.poly.2018.12.033.  https://www.osti.gov/servlets/purl/1779502.

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@article{osti_1779502,

  title        = {X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes RuII(κ4-bda)(PR3)2 and RuII(κ3-bda)(PR3)3 (bda = 2,2'-bipyridine-6,6'-dicarboxylato)},

  author       = {Yazdani, Sima and Silva, Braden E. and Cao, Thomas C. and Rheingold, Arnold L. and Grotjahn, Douglas B.},

  abstractNote = {We have examined coordination of PR3 = triphenylphosphine, triethylphosphine, triisopropyl phosphite, trimethyl phosphite, and 1,3,5-triaza-7-phosphaadamantane (PTA) to the fragment RuII(bda) to better understand how different phosphine and phosphite ligands influence the electronic and structural properties of the RuII complexes. PTA and P(OMe)3 afforded complexes with three phosphorus ligands bound to Ru, with the bda being tridentate (κ3-N,N,O) in complexes 4 and 5; for the other three phosphorus ligands, even in the presence of >2 equiv, only RuII(κ4-bda)(PR3)2 species 1–3 were seen. Both experimental and computational methods were used to study the complexes. Steric effects are the main factor determining whether bis- or tris(PR3) complexes are formed. Cyclic voltammetry studies of the complexes revealed an increase in RuIII/II potential upon having another phosphorus ligand in the equatorial position. Computational studies predict that the additional phosphine ligand in the equatorial plane of 4 engages in significant orbital mixing with the ruthenium center that results in lower energy bonding as compared to the axial phosphine ligands. Lastly, this work provides the first evaluation of phosphorus ligand steric and electronic effects on the RuII(bda) fragment.},

  doi          = {10.1016/j.poly.2018.12.033},

  journal      = {Polyhedron},

  number       = ,

  volume       = 161,

  place        = {United States},

  year         = {Thu Dec 27 00:00:00 EST 2018},

  month        = {Thu Dec 27 00:00:00 EST 2018}

}

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Works referenced in this record:

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Water-Assisted H−H Bond Splitting Mediated by [CpRu(PTA) ₂ Cl] (PTA=1,3,5-triaza-7-phosphaadamantane). A DFT Analysis
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DOI: 10.1002/aoc.5551

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Title: X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes RuII(κ4-bda)(PR3)2 and RuII(κ3-bda)(PR3)3 (bda = 2,2'-bipyridine-6,6'-dicarboxylato)

Abstract

Citation Formats

Steric effects of phosphorus ligands in organometallic chemistry and homogeneous catalysis journal, June 1977

Electron donor-acceptor properties of phosphorus ligands. Substituent additivity journal, May 1970

Coordination chemistry of 1,3,5-triaza-7-phosphaadamantane (PTA) and derivatives. Part II. The quest for tailored ligands, complexes and related applications journal, March 2010

Coordination chemistry of 1,3,5-triaza-7-phosphaadamantane (PTA) journal, June 2004

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Molecular structure and spectral properties of phosphatriazaadamantanemolybdenum pentacarbonyl complex journal, April 1976

Water-Soluble Organometallic Compounds. 7. 1 Further Studies of 1,3,5-Triaza-7-Phosphaadamantane Derivatives of Group 10 Metals, Including Metal Carbonyls and Hydrides journal, May 1999

Development of a Series of P(CH 2 NCHR) 3 and Trisubstituted 1,3,5-Triaza-7-phosphaadamantane Ligands journal, November 2007

Water-Soluble Phosphine Capable of Dissolving Elemental Gold: The Missing Link between 1,3,5-Triaza-7-phosphaadamantane (PTA) and Verkade’s Ephemeral Ligand journal, April 2015

Neutral 1,3,5-Triaza-7-phosphaadamantane-Ruthenium(II) Complexes as Precursors for the Preparation of Highly Water-Soluble Derivatives: Neutral 1,3,5-Triaza-7-phosphaadamantane-Ruthenium(II) Complexes as Precursors for the Preparation of Highly Water-Soluble Derivatives journal, April 2016

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Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential journal, March 2002

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Nonaqueous Catalytic Water Oxidation journal, December 2010

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Energy-adjustedab initio pseudopotentials for the second and third row transition elements journal, January 1990

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds journal, July 1982

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Title: X-ray crystallography and electrochemistry reveal electronic and steric effects of phosphine and phosphite ligands in complexes Ru^II(κ⁴-bda)(PR₃)₂ and Ru^II(κ³-bda)(PR₃)₃ (bda = 2,2'-bipyridine-6,6'-dicarboxylato)

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Electron donor-acceptor properties of phosphorus ligands. Substituent additivity
journal, May 1970

Coordination chemistry of 1,3,5-triaza-7-phosphaadamantane (PTA) and derivatives. Part II. The quest for tailored ligands, complexes and related applications
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Energy-adjustedab initio pseudopotentials for the second and third row transition elements
journal, January 1990

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds
journal, July 1982

Effect of PDI ligand binding pattern on the electrocatalytic activity of two Ru(II) complexes for CO ₂ reduction
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