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  1. Article ; Online: Particle Swarm Fitting of Spin Hamiltonians: Magnetic Circular Dichroism of Reduced and NO-Bound Flavodiiron Protein.

    Transue, Wesley J / Snyder, Rae Ana / Caranto, Jonathan D / Kurtz, Donald M / Solomon, Edward I

    Inorganic chemistry

    2022  Volume 61, Issue 42, Page(s) 16520–16527

    Abstract: A particle swarm optimization (PSO) algorithm is described for the fitting of ground-state spin Hamiltonian parameters from variable-temperature/variable-field (VTVH) magnetic circular dichroism (MCD) data. This PSO algorithm is employed to define the ... ...

    Abstract A particle swarm optimization (PSO) algorithm is described for the fitting of ground-state spin Hamiltonian parameters from variable-temperature/variable-field (VTVH) magnetic circular dichroism (MCD) data. This PSO algorithm is employed to define the ground state of two catalytic intermediates from a flavodiiron protein (FDP), a class of enzymes with nitric oxide reductase activity. The bimetallic iron active site of this enzyme proceeds through a biferrous intermediate and a mixed ferrous-{FeNO}
    MeSH term(s) Circular Dichroism ; Models, Molecular ; Catalytic Domain ; Iron/chemistry ; Magnetic Phenomena
    Chemical Substances Iron (E1UOL152H7)
    Language English
    Publishing date 2022-10-12
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.2c02234
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Fenton-like Chemistry by a Copper(I) Complex and H

    Kim, Bohee / Brueggemeyer, Magdalene T / Transue, Wesley J / Park, Younwoo / Cho, Jaeheung / Siegler, Maxime A / Solomon, Edward I / Karlin, Kenneth D

    Journal of the American Chemical Society

    2023  Volume 145, Issue 21, Page(s) 11735–11744

    Abstract: Lytic polysaccharide monooxygenases have received significant attention as catalytic convertors of biomass to biofuel. Recent studies suggest that its peroxygenase activity (i.e., using ... ...

    Abstract Lytic polysaccharide monooxygenases have received significant attention as catalytic convertors of biomass to biofuel. Recent studies suggest that its peroxygenase activity (i.e., using H
    MeSH term(s) Copper/chemistry ; Hydrogen Peroxide/chemistry ; Hydroxylation ; Ligands ; Mixed Function Oxygenases/chemistry ; Hydroxyl Radical/chemistry ; Oxidation-Reduction
    Chemical Substances Copper (789U1901C5) ; peroxygenase (EC 1.14.-) ; Hydrogen Peroxide (BBX060AN9V) ; Ligands ; Mixed Function Oxygenases (EC 1.-) ; Hydroxyl Radical (3352-57-6)
    Language English
    Publishing date 2023-05-17
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.3c02273
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  3. Article: An Azophosphine Synthetic Equivalent of Mesitylphosphaazide and Its 1,3-Dipolar Cycloaddition Reactions

    Riu, Martin-Louis Y / Transue, Wesley J / Rall, Jan M / Cummins, Christopher C

    Journal of the American Chemical Society. 2021 May 17, v. 143, no. 20

    2021  

    Abstract: Dibenzo-7-phosphanorbornadiene-substituted diazene MesN₂PA (1, where Mes = mesityl, A = anthracene, or C₁₄H₁₀), a synthetic equivalent of mesitylphosphaazide (MesN₂P) and anthracene, was synthesized by treatment of [Ph₃BPA][Na(OEt₂)₂] with [MesN₂]OTf ( ... ...

    Abstract Dibenzo-7-phosphanorbornadiene-substituted diazene MesN₂PA (1, where Mes = mesityl, A = anthracene, or C₁₄H₁₀), a synthetic equivalent of mesitylphosphaazide (MesN₂P) and anthracene, was synthesized by treatment of [Ph₃BPA][Na(OEt₂)₂] with [MesN₂]OTf (OTf = CF₃SO₃–) in thawing tetrahydrofuran (14% isolated yield). Treatment of 1 with unsaturated molecules cyclooctyne, [Na(dioxane)₂.₅][OCP] (phosphaethynolate), and Ad–C≡P (Ad = adamantyl) results in the corresponding [3 + 2] phosphaazide-(phospha)alkyne cycloadducts, with concomitant loss of anthracene in 65%, 49%, and 38% isolated yield, respectively. Structural data for the phosphaethynolate cycloadduct ([3][Na(12-crown-4)₂]) were obtained in a single-crystal X-ray diffraction study. A diazatriphosphole was generated by combining 1 with P₂A₂, a thermally activated anthracene-based molecular precursor to diphosphorus (P₂). Thermolysis (33–65 °C) of 1 in benzene-d₆ leads to anthracene extrusion. This process has a unimolecular kinetic profile and proceeds with activation parameters of ΔH⧧ = 21.6 ± 0.3 kcal/mol and ΔS⧧= −4.9 ± 0.8 cal/(mol K).
    Keywords X-ray diffraction ; alkynes ; anthracenes ; cycloaddition reactions ; dioxane ; extrusion ; tetrahydrofuran ; thermal degradation
    Language English
    Dates of publication 2021-0517
    Size p. 7635-7640.
    Publishing place American Chemical Society
    Document type Article
    Note NAL-AP-2-clean
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.1c03333
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  4. Article ; Online: Organoiron- and Fluoride-Catalyzed Phosphinidene Transfer to Styrenic Olefins in a Stereoselective Synthesis of Unprotected Phosphiranes.

    Geeson, Michael B / Transue, Wesley J / Cummins, Christopher C

    Journal of the American Chemical Society

    2019  Volume 141, Issue 34, Page(s) 13336–13340

    Abstract: Catalytic phosphiranation has been achieved, allowing preparation ... ...

    Abstract Catalytic phosphiranation has been achieved, allowing preparation of
    Language English
    Publishing date 2019-08-20
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.9b07069
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: 31

    Transue, Wesley J / Dai, Yizhe / Riu, Martin-Louis Y / Wu, Gang / Cummins, Christopher C

    Inorganic chemistry

    2021  Volume 60, Issue 13, Page(s) 9254–9258

    Abstract: A series of octamethylcalix[4]pyrrole/ruthenium phosphinidene complexes ( ... ...

    Abstract A series of octamethylcalix[4]pyrrole/ruthenium phosphinidene complexes (Na
    Language English
    Publishing date 2021-06-21
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.1c01099
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: An Azophosphine Synthetic Equivalent of Mesitylphosphaazide and Its 1,3-Dipolar Cycloaddition Reactions.

    Riu, Martin-Louis Y / Transue, Wesley J / Rall, Jan M / Cummins, Christopher C

    Journal of the American Chemical Society

    2021  Volume 143, Issue 20, Page(s) 7635–7640

    Abstract: Dibenzo-7-phosphanorbornadiene-substituted diazene ... ...

    Abstract Dibenzo-7-phosphanorbornadiene-substituted diazene MesN
    Language English
    Publishing date 2021-05-17
    Publishing country United States
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.1c03333
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Orthophosphate and Sulfate Utilization for C-E (E = P, S) Bond Formation via Trichlorosilyl Phosphide and Sulfide Anions.

    Geeson, Michael B / Ríos, Pablo / Transue, Wesley J / Cummins, Christopher C

    Journal of the American Chemical Society

    2019  Volume 141, Issue 15, Page(s) 6375–6384

    Abstract: Reduction of phosphoric acid ( ... ...

    Abstract Reduction of phosphoric acid (H
    Language English
    Publishing date 2019-04-08
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.9b01475
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Terminal tungsten pnictide complex formation through pnictaethynolate decarbonylation

    Joost, Maximilian / Transue, Wesley J. / Cummins, Christopher C.

    Chemical communications. 2017 Sept. 26, v. 53, no. 77 p.10731-10733

    2017  

    Abstract: Tungsten(iv) tetrakis(2,6-diisopropylphenoxide) (1) has been demonstrated to be a competent platform for decarbonylative formation of anionic terminal pnictide complexes upon treatment with pnictaethynolate anions: cyanate, 2-phosphaethynolate, and 2- ... ...

    Abstract Tungsten(iv) tetrakis(2,6-diisopropylphenoxide) (1) has been demonstrated to be a competent platform for decarbonylative formation of anionic terminal pnictide complexes upon treatment with pnictaethynolate anions: cyanate, 2-phosphaethynolate, and 2-arsaethynolate. These transformations constitute the first examples of terminal phosphide and arsenide complex formation at a transition metal center from OCP⁻ and OCAs⁻, respectively. The phosphide and arsenide complexes are also the first to be isolated in a tetragonal, all-oxygen ligand environment. The scalar NMR coupling constants between tungsten-183 and nitrogen-15 or phosphorus-31 have been measured and contextualized using natural bond orbital (NBO) methods in terms of s orbital character in the σ bonding orbital and pnictide lone pair.
    Keywords anions ; chemical reactions ; cyanates ; ligands ; nuclear magnetic resonance spectroscopy ; phosphides ; tungsten
    Language English
    Dates of publication 2017-0926
    Size p. 10731-10733.
    Publishing place The Royal Society of Chemistry
    Document type Article ; Online
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/c7cc06841g
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  9. Article ; Online: Isolation of an elusive phosphatetrahedrane.

    Riu, Martin-Louis Y / Jones, Rebecca L / Transue, Wesley J / Müller, Peter / Cummins, Christopher C

    Science advances

    2020  Volume 6, Issue 13, Page(s) eaaz3168

    Abstract: This exploratory synthesis investigation was undertaken to determine the viability of replacing a single carbon vertex with another p-block element in a highly strained tetrahedrane molecule. Phosphorus was selected for this purpose because the stable ... ...

    Abstract This exploratory synthesis investigation was undertaken to determine the viability of replacing a single carbon vertex with another p-block element in a highly strained tetrahedrane molecule. Phosphorus was selected for this purpose because the stable molecular form of elemental phosphorus is tetrahedral. Our synthetic strategy was to generate an unsaturated phosphorus center bonded to a substituted cyclopropenyl group, a situation that could lead to closure to provide the desired phosphatetrahedrane framework. This was accomplished by dehydrofluorination of the in situ generated fluorophosphine H(F)P(C
    Language English
    Publishing date 2020-03-25
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2810933-8
    ISSN 2375-2548 ; 2375-2548
    ISSN (online) 2375-2548
    ISSN 2375-2548
    DOI 10.1126/sciadv.aaz3168
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  10. Article ; Online: Kinetic analysis of amino acid radicals formed in H

    Jones, Stephen M / Transue, Wesley J / Meier, Katlyn K / Kelemen, Bradley / Solomon, Edward I

    Proceedings of the National Academy of Sciences of the United States of America

    2020  Volume 117, Issue 22, Page(s) 11916–11922

    Abstract: Lytic polysaccharide monooxygenases (LPMOs) have been proposed to react with both [Formula: see text] and [Formula: see text] as cosubstrates. In this study, the [Formula: see text] reaction with ... ...

    Abstract Lytic polysaccharide monooxygenases (LPMOs) have been proposed to react with both [Formula: see text] and [Formula: see text] as cosubstrates. In this study, the [Formula: see text] reaction with reduced
    MeSH term(s) Amino Acids/metabolism ; Binding Sites ; Biofuels ; Electron Spin Resonance Spectroscopy/methods ; Hydrogen Peroxide/metabolism ; Hypocrea/metabolism ; Kinetics ; Magnetic Resonance Spectroscopy/methods ; Mixed Function Oxygenases/chemistry ; Mixed Function Oxygenases/metabolism ; Oxidation-Reduction ; Peroxides/metabolism ; Polysaccharides/metabolism ; Tryptophan/metabolism ; Tyrosine/metabolism
    Chemical Substances Amino Acids ; Biofuels ; Peroxides ; Polysaccharides ; Tyrosine (42HK56048U) ; Tryptophan (8DUH1N11BX) ; Hydrogen Peroxide (BBX060AN9V) ; Mixed Function Oxygenases (EC 1.-)
    Language English
    Publishing date 2020-05-15
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural
    ZDB-ID 209104-5
    ISSN 1091-6490 ; 0027-8424
    ISSN (online) 1091-6490
    ISSN 0027-8424
    DOI 10.1073/pnas.1922499117
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