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  1. Article: Regiodivergent (3 + 2) annulation reactions of oxyallyl cations.

    Protich, Zachary / Lowder, Leah L / Hughes, Russell P / Wu, Jimmy

    Chemical science

    2023  Volume 14, Issue 19, Page(s) 5196–5203

    Abstract: We report a new method for the regiodivergent dearomative (3 + 2) reaction between 3-substituted indoles and oxyallyl cations. Access to both regioisomeric products is possible and is contingent on the presence or absence of a bromine atom on the ... ...

    Abstract We report a new method for the regiodivergent dearomative (3 + 2) reaction between 3-substituted indoles and oxyallyl cations. Access to both regioisomeric products is possible and is contingent on the presence or absence of a bromine atom on the substituted oxyallyl cation. In this way, we are able to prepare molecules that contain highly-hindered, stereodefined, vicinal, quaternary centers. Detailed computational studies employing energy decomposition analysis (EDA) at the DFT level establishes that regiochemical control arises from either reactant distortion energy or orbital mixing and dispersive forces, depending on the oxyallyl cation. Examination of the Natural Orbitals for Chemical Valence (NOCV) confirms that indole acts as the nucleophilic partner in the annulation reaction.
    Language English
    Publishing date 2023-04-24
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d2sc06999g
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  2. Article ; Online: Tripodal Organic Cages with Unconventional CH···O Interactions for Perchlorate Remediation in Water.

    Samanta, Jayanta / Tang, Miao / Zhang, Mingshi / Hughes, Russell P / Staples, Richard J / Ke, Chenfeng

    Journal of the American Chemical Society

    2023  Volume 145, Issue 40, Page(s) 21723–21728

    Abstract: Perchlorate anions used in industry are harmful pollutants in groundwater. Therefore, selectively binding perchlorate provides solutions for environmental remediation. Here, we synthesized a series of tripodal organic cages with highly preorganized ... ...

    Abstract Perchlorate anions used in industry are harmful pollutants in groundwater. Therefore, selectively binding perchlorate provides solutions for environmental remediation. Here, we synthesized a series of tripodal organic cages with highly preorganized C
    Language English
    Publishing date 2023-09-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.3c06379
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  3. Article ; Online: Comparing Properties of Common Bioinorganic Ligands with Switchable Variants of Cytochrome

    Zhong, Fangfang / Alden, Stephanie L / Hughes, Russell P / Pletneva, Ekaterina V

    Inorganic chemistry

    2021  Volume 61, Issue 3, Page(s) 1207–1227

    Abstract: Ligand substitution at the metal center is common in catalysis and signal transduction of metalloproteins. Understanding the effects of particular ligands, as well as the polypeptide surrounding, is critical for uncovering mechanisms of these biological ... ...

    Abstract Ligand substitution at the metal center is common in catalysis and signal transduction of metalloproteins. Understanding the effects of particular ligands, as well as the polypeptide surrounding, is critical for uncovering mechanisms of these biological processes and exploiting them in the design of bioinspired catalysts and molecular devices. A series of switchable K79G/M80X/F82C (X = Met, His, or Lys) variants of cytochrome (cyt)
    MeSH term(s) Cytochromes c/chemistry ; Cytochromes c/metabolism ; Ferric Compounds/chemistry ; Ferric Compounds/metabolism ; Ferrous Compounds/chemistry ; Ferrous Compounds/metabolism ; Ligands ; Models, Molecular ; Protein Stability ; Sulfhydryl Compounds/chemistry ; Sulfhydryl Compounds/metabolism ; Thermodynamics
    Chemical Substances Ferric Compounds ; Ferrous Compounds ; Ligands ; Sulfhydryl Compounds ; Cytochromes c (9007-43-6)
    Language English
    Publishing date 2021-10-26
    Publishing country United States
    Document type Comparative Study ; Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.1c02322
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  4. Article ; Online: Protonation of P-Stereogenic Phosphiranes: Phospholane Formation via Ring Opening and C-H Activation.

    Tipker, Ryan M / Muldoon, Jake A / Jo, Jacob / Connors, Christopher S / Varga, Balazs R / Hughes, Russell P / Glueck, David S

    ACS omega

    2023  Volume 8, Issue 13, Page(s) 12565–12572

    Abstract: Protonation of cyclopropanes and aziridines is well-studied, but reactions of phosphiranes with acids are rare and have not been reported to result in ring opening. Treatment ... ...

    Abstract Protonation of cyclopropanes and aziridines is well-studied, but reactions of phosphiranes with acids are rare and have not been reported to result in ring opening. Treatment of
    Language English
    Publishing date 2023-03-20
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c00885
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  5. Article ; Online: Comment on "Observation of alkaline earth complexes M(CO)

    Landis, Clark R / Hughes, Russell P / Weinhold, Frank

    Science (New York, N.Y.)

    2019  Volume 365, Issue 6453

    Abstract: ... ...

    Abstract Wu
    Language English
    Publishing date 2019-08-08
    Publishing country United States
    Document type Journal Article ; Comment
    ZDB-ID 128410-1
    ISSN 1095-9203 ; 0036-8075
    ISSN (online) 1095-9203
    ISSN 0036-8075
    DOI 10.1126/science.aay2355
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 27: Show issues Location:
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  6. Article ; Online: Nickel-Catalyzed Homologation of Vinylidene Difluoride (CH

    Sicard, Alexandre J / Ghaffari, Behnaz / Gabidullin, Bulat M / Ovens, Jeffrey S / Hughes, Russell P / Baker, R Tom

    Journal of the American Chemical Society

    2022  

    Abstract: Hydrofluoroolefins (HFOs) constitute the newest generation of fluorocarbon refrigerants and foam-blowing agents due to their reduced global warming ... ...

    Abstract Hydrofluoroolefins (HFOs) constitute the newest generation of fluorocarbon refrigerants and foam-blowing agents due to their reduced global warming potential
    Language English
    Publishing date 2022-12-05
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.2c10448
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  7. Article ; Online: Configurational Lability at Tetrahedral Phosphorus: syn/anti-Isomerization of a P-Stereogenic Phosphiranium Cation by Intramolecular Epimerization at Phosphorus.

    Tipker, Ryan M / Muldoon, Jake A / Pham, Daniel H / Varga, Balazs R / Hughes, Russell P / Glueck, David S / Balaich, Gary J / Rheingold, Arnold L

    Angewandte Chemie (International ed. in English)

    2021  Volume 61, Issue 1, Page(s) e202110753

    Abstract: Tetrahedral main-group compounds are normally configurationally stable, but P-epimerization of the chiral phosphiranium cations syn- or anti-[Mes*P(Me) ... ...

    Abstract Tetrahedral main-group compounds are normally configurationally stable, but P-epimerization of the chiral phosphiranium cations syn- or anti-[Mes*P(Me)CH
    Language English
    Publishing date 2021-11-23
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.202110753
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  8. Article ; Online: Coordination contributions to protein stability in metal-substituted carbonic anhydrase.

    Lisi, George P / Hughes, Russell P / Wilcox, Dean E

    Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry

    2016  Volume 21, Issue 5-6, Page(s) 659–667

    Abstract: Contributions of the active site metal to the stability of carbonic anhydrase (CA) were quantified by differential scanning calorimetry and complementary unfolding measurements of CA substituted with Co(2+), Cd(2+), Cu(2+), Ni(2+) and Mn(2+). The metal ... ...

    Abstract Contributions of the active site metal to the stability of carbonic anhydrase (CA) were quantified by differential scanning calorimetry and complementary unfolding measurements of CA substituted with Co(2+), Cd(2+), Cu(2+), Ni(2+) and Mn(2+). The metal ions stabilize the protein to different extent, with the highest stability provided by the native Zn(2+). This additional stability does not correlate with the enthalpy of the three metal-imidazole (His) bonds at the active site or other properties of the metal ions (charge density, hydration enthalpy). However, DFT calculations reveal an energetic penalty associated with metal coordination at the active site, and the magnitude of this penalty correlates inversely with metal contributions to the stability of the protein. While the affinity of CA for metal ions generally reflects the Irving-Williams series, the additional thermal stability provided by metal ions is modulated by the rigid His3 coordination that is imposed at the protein site.
    MeSH term(s) Animals ; Carbonic Anhydrase II/chemistry ; Carbonic Anhydrase II/metabolism ; Cattle ; Erythrocytes/enzymology ; Humans ; Metals, Heavy/chemistry ; Metals, Heavy/metabolism ; Protein Stability ; Protein Unfolding ; Quantum Theory ; Temperature
    Chemical Substances Metals, Heavy ; Carbonic Anhydrase II (EC 4.2.1.-)
    Language English
    Publishing date 2016-06-27
    Publishing country Germany
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 1464026-0
    ISSN 1432-1327 ; 0949-8257
    ISSN (online) 1432-1327
    ISSN 0949-8257
    DOI 10.1007/s00775-016-1375-6
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  9. Article ; Online: A (pentafluoroethyl)(trifluoromethyl)carbene complex of iridium and reductive activation of its sp(3)α, β, and γ carbon-fluorine bonds to give perfluoro-2-butyne, perfluoro-1,2,3-butatriene and perfluoro-1-irida-2-methyl-2-cyclobutene) complexes.

    Yuan, Jian / Hughes, Russell P / Rheingold, Arnold L

    Dalton transactions (Cambridge, England : 2003)

    2015  Volume 44, Issue 45, Page(s) 19518–19527

    Abstract: The (pentafluoroethyl)(trifluoromethyl)carbene complex Cp*Ir(CO)[[double bond, length as m-dash]C(CF3)(C2F5)] was synthesized by the reductive activation of the α-C-F bond in the perfluoro-sec-butyl-iridium complex Cp*Ir(CO)[CF(CF3)(C2F5)](I) with Na/Pb ... ...

    Abstract The (pentafluoroethyl)(trifluoromethyl)carbene complex Cp*Ir(CO)[[double bond, length as m-dash]C(CF3)(C2F5)] was synthesized by the reductive activation of the α-C-F bond in the perfluoro-sec-butyl-iridium complex Cp*Ir(CO)[CF(CF3)(C2F5)](I) with Na/Pb alloy. This compound exists as two geometric isomers in solution; the structure of one isomer has been determined by a single crystal X-ray diffraction study and contains two independent molecules in the asymmetric unit. Further reduction of this carbene complex with Na/Pb alloy afforded the perfluoro-2-butyne iridium complex Cp*Ir(CO)(η(2)-CF3C[triple bond, length as m-dash]CCF3) by an overall 2-electron reduction and elimination of two β-fluorides. When magnesium graphite was utilized as the reducing agent for the further reduction, Cp*Ir(CO)(η(2)-CF3C[triple bond, length as m-dash]CCF3) was produced as a minor product and the major product was the perfluoroiridacyclobutene complex Cp*Ir(CO)(η(2,4)-CF3CCFCF2) resulting from a γ-C-F bond activation. Direct reduction of the precursor Cp*Ir(CO)[CF(CF3)(C2F5)](i) with magnesium graphite generated the tetrafluorobutatriene iridium complex Cp*Ir(CO)(η(2,3)-CF2[double bond, length as m-dash]C[double bond, length as m-dash]C[double bond, length as m-dash]CF2) along with the perfluoro-2-butyne complex and perfluoroiridacyclobutene complexes in a ratio of 1 : 2 : 6. These reductive inner-sphere pathways to unsaturated fluorocarbon ligands illustrate that carbon-fluorine bond activation can take place at α-, β- and γ-carbons but that selectivity in these heterogeneous reductions is difficult to control, with a variety of fluoride eliminations possible for complex perfluoroalkyl ligands. Density Functional Theory (DFT/B3LYP-D3/LACV3P**++) is used to explore the relative energetics of products and intermediates in these reactions.
    Language English
    Publishing date 2015-12-07
    Publishing country England
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/c5dt02075a
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  10. Article ; Online: Dearomative Indole (3 + 2) Reactions with Azaoxyallyl Cations--New Method for the Synthesis of Pyrroloindolines.

    DiPoto, Maria C / Hughes, Russell P / Wu, Jimmy

    Journal of the American Chemical Society

    2015  Volume 137, Issue 47, Page(s) 14861–14864

    Abstract: Herein, we report the first examples of the synthesis of pyrroloindolines by means of (3 + 2) dearomative annulation reactions between 3-substituted indoles and highly reactive azaoxyallyl cations. Computational studies using density functional theory ( ... ...

    Abstract Herein, we report the first examples of the synthesis of pyrroloindolines by means of (3 + 2) dearomative annulation reactions between 3-substituted indoles and highly reactive azaoxyallyl cations. Computational studies using density functional theory (DFT) (B3LYP-D3/6-311G**++) support a stepwise reaction pathway in which initial C-C bond formation takes place at C3 of indole, followed by ring closure to give the observed products. Insights gleaned from these calculations indicate that the solvent, either TFE or HFIP, can stabilize the transition state through H-bonding interactions with oxygen of the azaoxyallyl cation and other relevant intermediates, thereby increasing the rates of these reactions.
    MeSH term(s) Cations ; Cycloaddition Reaction ; Indoles/chemical synthesis ; Indoles/chemistry ; Pyrroles/chemistry
    Chemical Substances Cations ; Indoles ; Pyrroles ; indole (8724FJW4M5)
    Language English
    Publishing date 2015-11-17
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural ; 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.5b10221
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