Synthesis, crystal structure, EPR, and DFT studies of an unusually distorted vanadium(ii) complex

Charles, Philip; Gaspard, Mallory E.; Alvarez, Santiago; Ziegler, Micah S.; Baldansuren, Amgalanbaatar; Armstrong, William H.; Lakshmi, K. V.; Bonitatibus, Peter J.

doi:10.1039/d2dt02392j

Title: Synthesis, crystal structure, EPR, and DFT studies of an unusually distorted vanadium(ii) complex

Journal Article · Thu Jul 28 00:00:00 EDT 2022 · Dalton Transactions

DOI:https://doi.org/10.1039/d2dt02392j· OSTI ID:1978892

Charles, Philip ^[1]; Gaspard, Mallory E. ^[1];

^[2];

^[3]; Baldansuren, Amgalanbaatar ^[1];

^[4];

^[1];

^[5]

Rensselaer Polytechnic Inst., Troy, NY (United States). Baruch ‘60 Center for Biochemical Solar Energy Research
Universitat de Barcelona (Spain)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Boston College, Chestnut Hill, MA (United States)
Rensselaer Polytechnic Inst., Troy, NY (United States)

We report the synthesis and structure of the most highly distorted four-coordinate d³ ion known to date that also serves as the second known example of a bis(biphenolato) transition metal complex. We demonstrate the application of density functional theory to calculate the magnetic parameters derived from the experimental and simulated EPR spectra.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Rensselaer Polytechnic Inst., Troy, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: FG02-07ER15903; 1560266

OSTI ID:: 1978892

Alternate ID(s):: OSTI ID: 1879771

Journal Information:: Dalton Transactions, Vol. 51, Issue 32; ISSN 1477-9226

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (27)

Kinetics of dinitrogen reduction in the presence of a vanadium(II)-catechol complex Luneva, N. P.; Nikonova, L. A.; Shilov, A. E. Reaction Kinetics and Catalysis Letters, Vol. 5, Issue 2 https://doi.org/10.1007/BF02279783	journal	June 1976
Nitrogen fixation Becker, James Y.; Posin, Barry Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 250, Issue 2 https://doi.org/10.1016/0022-0728(88)85178-7	journal	August 1988
Continuous Symmetry Analysis of Tetrahedral/Planar Distortions. Copper Chlorides and Other AB ₄ Species Keinan, Shahar; Avnir, David Inorganic Chemistry, Vol. 40, Issue 2 https://doi.org/10.1021/ic000681z	journal	January 2001
Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO ²⁺ Complexes Saladino, Alexander C.; Larsen, Sarah C. The Journal of Physical Chemistry A, Vol. 107, Issue 11 https://doi.org/10.1021/jp022297o	journal	February 2003
Shape maps and polyhedral interconversion paths in transition metal chemistry Alvarez, S.; Alemany, P.; Casanova, D. Coordination Chemistry Reviews, Vol. 249, Issue 17-18 https://doi.org/10.1016/j.ccr.2005.03.031	journal	September 2005
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes Munzarová, Markéta; Kaupp, Martin The Journal of Physical Chemistry A, Vol. 103, Issue 48 https://doi.org/10.1021/jp992303p	journal	December 1999
Ring‐Opening Polymerization of L ‐Lactides Catalyzed by Zinc–Sodium/Lithium Heterobimetallic Complexes in the Presence of Water Wang, Lei; Pan, Xiaobo; Yao, Lihui European Journal of Inorganic Chemistry, Vol. 2011, Issue 5 https://doi.org/10.1002/ejic.201001283	journal	January 2011
Aryl−Oxygen Bond Cleavage by a Trihydride-Bridging Ditantalum Complex Kawaguchi, Hiroyuki; Matsuo, Tsukasa Journal of the American Chemical Society, Vol. 125, Issue 47 https://doi.org/10.1021/ja037551k	journal	October 2003
Electron Spin Resonance of Vanadocene Prins, R.; Biloen, P.; van Voorst, J. D. W. The Journal of Chemical Physics, Vol. 46, Issue 3 https://doi.org/10.1063/1.1840803	journal	February 1967
Experimental and computational studies on the formation of cyanate from early metal terminal nitrido ligands and carbon monoxide Cozzolino, Anthony F.; Silvia, Jared S.; Lopez, Nazario Dalton Trans., Vol. 43, Issue 12 https://doi.org/10.1039/C3DT52738G	journal	January 2014
Bonding in Sandwich Compounds Prins, R.; Voorst, J. D. W. van The Journal of Chemical Physics, Vol. 49, Issue 10 https://doi.org/10.1063/1.1669928	journal	November 1968
Catalytic Reduction of Molecular Dinitrogen to Ammonia and Hydrazine Using Vanadium Complexes Sekiguchi, Yoshiya; Arashiba, Kazuya; Tanaka, Hiromasa Angewandte Chemie, Vol. 130, Issue 29 https://doi.org/10.1002/ange.201802310	journal	April 2018
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Stability of vanadium(II) aryloxides: synthesis and characterization of sterically protected, neutral and monomeric vanadium(II) aryloxides. Reactivity with the N-N bond of (trimethylsilyl)diazomethane Minhas, Ravinder K.; Edema, Jilles J. H.; Gambarotta, Sandro Journal of the American Chemical Society, Vol. 115, Issue 15 https://doi.org/10.1021/ja00068a031	journal	July 1993
Linear and Nonlinear Two-Coordinate Vanadium Complexes: Synthesis, Characterization, and Magnetic Properties of V(II) Amides Boynton, Jessica N.; Guo, Jing-Dong; Fettinger, James C. Journal of the American Chemical Society, Vol. 135, Issue 29 https://doi.org/10.1021/ja403244w	journal	July 2013
A Planar Three-Coordinate Vanadium(II) Complex and the Study of Terminal Vanadium Nitrides from N ₂ : A Kinetic or Thermodynamic Impediment to N–N Bond Cleavage? Tran, Ba L.; Pinter, Balazs; Nichols, Adam J. Journal of the American Chemical Society, Vol. 134, Issue 31 https://doi.org/10.1021/ja303360v	journal	July 2012
DFT calculations of EPR parameters of transition metal complexes: Implications for catalysis Saladino, Alexander C.; Larsen, Sarah C. Catalysis Today, Vol. 105, Issue 1 https://doi.org/10.1016/j.cattod.2005.04.018	journal	July 2005
On the prediction of 51V hyperfine coupling constants in VIVO complexes through DFT methods Micera, Giovanni; Garribba, Eugenio Dalton Transactions, Issue 11 https://doi.org/10.1039/b819620f	journal	January 2009
Catalytic Reduction of Hydrazine to Ammonia by a Vanadium Thiolate Complex Chu, Wei-Cheng; Wu, Chi-Chin; Hsu, Hua-Fen Inorganic Chemistry, Vol. 45, Issue 8 https://doi.org/10.1021/ic060171q	journal	April 2006
Isolation and x-ray structure of a dinuclear copper-nitrosyl complex Paul, Partha P.; Tyeklar, Zoltan; Farooq, Amjad Journal of the American Chemical Society, Vol. 112, Issue 6 https://doi.org/10.1021/ja00162a060	journal	March 1990
Nitrogen fixation in solution Bazhenova, T. A.; Shilov, A. E. Coordination Chemistry Reviews, Vol. 144 https://doi.org/10.1016/0010-8545(95)01139-G	journal	October 1995
g - and A -Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO) ₃ H as Model Complexes for the Active Center of [NiFe]-Hydrogenase Stein, Matthias; van Lenthe, Erik; Baerends, Evert J. The Journal of Physical Chemistry A, Vol. 105, Issue 2 https://doi.org/10.1021/jp002455g	journal	January 2001
A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes Honzíček, Jan; Vinklárek, Jaromír; Nachtigall, Petr Chemical Physics, Vol. 305, Issue 1-3 https://doi.org/10.1016/j.chemphys.2004.07.005	journal	October 2004
Synthesis, characterization and reactivity of heteroleptic rare earth metal bis(phenolate) complexes Qi, Ruipeng; Liu, Bao; Xu, Xiaoping Dalton Transactions, Issue 37 https://doi.org/10.1039/b804914a	journal	January 2008
A Density Functional Study of EPR Parameters for Vanadyl Complexes Containing Schiff Base Ligands Munzarová, Markéta L.; Kaupp, Martin The Journal of Physical Chemistry B, Vol. 105, Issue 50 https://doi.org/10.1021/jp015506y	journal	November 2001
Polarization consistent basis sets: Principles Jensen, Frank The Journal of Chemical Physics, Vol. 115, Issue 20 https://doi.org/10.1063/1.1413524	journal	November 2001
High-frequency and -field electron paramagnetic resonance of vanadium(IV, III, and II) complexes Krzystek, J.; Ozarowski, Andrew; Telser, Joshua Coordination Chemistry Reviews, Vol. 301-302 https://doi.org/10.1016/j.ccr.2014.10.014	journal	October 2015

Similar Records

Dicarboxylate assisted synthesis of the monoclinic heterometallic tetrathiocyanato bridged copper(II) and mercury(II) coordination polymer {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n}: Synthesis, structural, vibration, luminescence, EPR studies and DFT calculations

Journal Article · Tue Feb 15 00:00:00 EST 2011 · Journal of Solid State Chemistry · OSTI ID:1978892

Klein, Axel; Bakhtiari, Akbar; Mahjoub, Ali Reza; +1 more

Synthesis, X-ray crystal structure, optical properties and DFT studies of a new 2D layered iodide bridged Pb(II) coordination polymer with 2,3-bis(2-pyridyl)pyrazine

Journal Article · Thu Jan 15 00:00:00 EST 2015 · Journal of Solid State Chemistry · OSTI ID:1978892

Saghatforoush, Lotfali; Bakhtiari, Akbar; Gheleji, Hojjat

Simulation strategies for unusual EPR spectra of binuclear mixed-valence manganese complexes: Synthesis, properties, and x-ray structures of the Mn sup II Mn sup III complexes (Mn sub 2 (bpmp)(. mu. -OAc) sub 2 )(ClO sub 4 ) sub 2 ter dot H sub 2 O and (Mn sub 2 (bcmp)(. mu. -OAc) sub 2 )(ClO sub 4 ) sub 2 ter dot CH sub 2 Cl sub 2

Journal Article · Wed Jul 05 00:00:00 EDT 1989 · Journal of the American Chemical Society; (USA) · OSTI ID:1978892

Diril, H; Zhang, Xiaohua; Potenza, J A; +5 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemistry

CCDC 1983951: Experimental Crystal Structure Determination Philip, Charles,; E., Gaspard, Mallory; Santiago, Alvarez, https://doi.org/10.5517/ccdc.csd.cc24lgfn The current record is supplemented by this dataset	dataset	January 2022
CCDC 2191994: Experimental Crystal Structure Determination Philip, Charles,; E., Gaspard, Mallory; Santiago, Alvarez, https://doi.org/10.5517/ccdc.csd.cc2ckyhd The current record is supplemented by this dataset	dataset	January 2022

Title: Synthesis, crystal structure, EPR, and DFT studies of an unusually distorted vanadium(ii) complex

Citation Formats

References (27)

Linked Research (2)

Similar Records

Related Subjects