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1. Assessing Effects of Near-Field Synergistic Light Absorption on Ordered Inorganic Phototropic Growth

Author:
Carim, Azhar I.; Meier, Madeline C.; Kennedy, Kathleen M.; Richter, Matthias H.; Hamann, Kathryn R.; Lewis, Nathan S.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3693-3696
ISSN:
1520-5126
Subject:
absorption; anisotropy; computers; electrochemistry; lighting; synergism; wavelengths
Abstract:
... We report herein that synergistic light absorption in the optical near-field enables nanoscale self-organization during inorganic phototropic growth. Se–Te was grown electrochemically under illumination from an incoherent, unstructured light source in geometrically constrained, wavelength scale areas. Despite the limited dimensions, with as few as two discrete features produced in a single sub-mic ...
DOI:
10.1021/jacs.0c13085

2. A Thioether-Ligated Cupric Superoxide Model with Hydrogen Atom Abstraction Reactivity

Author:
Bhadra, Mayukh; Transue, Wesley J.; Lim, Hyeongtaek; Cowley, Ryan E.; Lee, Jung Yoon C.; Siegler, Maxime A.; Josephs, Patrick; Henkel, Gerald; Lerch, Markus; Schindler, Siegfried; Neuba, Adam; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; Karlin, Kenneth D.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3707-3713
ISSN:
1520-5126
Subject:
X-ray absorption spectroscopy; active sites; biosynthesis; hydrogen; methionine; models; neurotransmitters
Abstract:
... The central role of cupric superoxide intermediates proposed in hormone and neurotransmitter biosynthesis by noncoupled binuclear copper monooxygenases like dopamine-β-monooxygenase has drawn significant attention to the unusual methionine ligation of the CuM (“CuB”) active site characteristic of this class of enzymes. The copper–sulfur interaction has proven critical for turnover, raising still-u ...
DOI:
10.1021/jacs.1c00260

3. Atom-Economical Cross-Coupling of Internal and Terminal Alkynes to Access 1,3-Enynes

Author:
Liu, Mingyu; Tang, Tianhua; Apolinar, Omar; Matsuura, Rei; Busacca, Carl A.; Qu, Bo; Fandrick, Daniel R.; Zatolochnaya, Olga V.; Senanayake, Chris H.; Song, Jinhua J.; Engle, Keary M.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3881-3888
ISSN:
1520-5126
Subject:
alkynes; carboxamides; catalysts; cross-coupling reactions; drugs; regioselectivity; stereoselectivity; synthesis
Abstract:
... Selective carbon–carbon (C–C) bond formation in chemical synthesis generally requires prefunctionalized building blocks. However, the requisite prefunctionalization steps undermine the overall efficiency of synthetic sequences that rely on such reactions, which is particularly problematic in large-scale applications, such as in the commercial production of pharmaceuticals. Herein, we describe a se ...
DOI:
10.1021/jacs.0c12565

4. Controlled Two-Dimensional Alignment of Metal–Organic Frameworks in Polymer Films

Author:
Kim, Jin Yeong; Barcus, Kyle; Cohen, Seth M.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3703-3706
ISSN:
1520-5126
Subject:
anisotropy; coordination polymers; films (materials); polydimethylsiloxane; solvents
Abstract:
... Controlling the alignment of metal–organic framework (MOF) particles is valueable for fully exploiting the anisotropic properties and porous structure of these materials. Herein, we propose a simple, one-step method that can control the two-dimensional (2D) alignment of MOF particles over large areas. Orientational control is achieved without consideration of the underlying lattice parameters or t ...
DOI:
10.1021/jacs.0c13459

5. Enhancing a Molecular Electrocatalyst’s Activity for CO₂ Reduction by Simultaneously Modulating Three Substituent Effects

Author:
Nie, Weixuan; Tarnopol, Drew E.; McCrory, Charles C. L.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3764-3778
ISSN:
1520-5126
Subject:
acetonitrile; carbon dioxide; catalysts; ligands
Abstract:
... The electrocatalytic activity for CO₂ reduction is greatly enhanced for Co complexes with pyridyldiimine-based ligands through the stepwise integration of three synergistic substituent effects: extended conjugation, electron-withdrawing ability, and intramolecular electrostatic effects. The stepwise incorporation of these effects into the catalyst structures results in a series of complexes that s ...
DOI:
10.1021/jacs.0c09357

6. Highly Absorbing Lead-Free Semiconductor Cu₂AgBiI₆ for Photovoltaic Applications from the Quaternary CuI–AgI–BiI₃ Phase Space

Author:
Sansom, Harry C.; Longo, Giulia; Wright, Adam D.; Buizza, Leonardo R. V.; Mahesh, Suhas; Wenger, Bernard; Zanella, Marco; Abdi-Jalebi, Mojtaba; Pitcher, Michael J.; Dyer, Matthew S.; Manning, Troy D.; Friend, Richard H.; Herz, Laura M.; Snaith, Henry J.; Claridge, John B.; Rosseinsky, Matthew J.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3983-3992
ISSN:
1520-5126
Subject:
absorbance; absorption; energy; iodides; lead; photoluminescence; semiconductors; solar energy
Abstract:
... Since the emergence of lead halide perovskites for photovoltaic research, there has been mounting effort in the search for alternative compounds with improved or complementary physical, chemical, or optoelectronic properties. Here, we report the discovery of Cu₂AgBiI₆: a stable, inorganic, lead-free wide-band-gap semiconductor, well suited for use in lead-free tandem photovoltaics. We measure a ve ...
DOI:
10.1021/jacs.1c00495

7. Luciferase Controlled Protein Interactions

Author:
Chang, Dalu; Feng, Suihan; Girik, Vladimir; Riezman, Howard; Winssinger, Nicolas
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3665-3670
ISSN:
1520-5126
Subject:
bioluminescence; dimerization; irradiation; ligands; lipidomics; lipids; luciferase; metabolism; phosphatidylinositol 3-kinase; phototoxicity; plasma membrane
Abstract:
... Protein trafficking and protein–protein interactions (PPIs) are central to regulatory processes in cells. Induced dimerization systems have been developed to control PPIs and regulate protein trafficking (localization) or interactions. Chemically induced dimerization (CID) has proven to be a robust approach to control protein interactions and localization. The most recent embodiment of this techno ...
DOI:
10.1021/jacs.0c11016

8. Recapitulating the Binding Affinity of Nrf2 for KEAP1 in a Cyclic Heptapeptide, Guided by NMR, X-ray Crystallography, and Machine Learning

Author:
Ortet, Paula C.; Muellers, Samantha N.; Viarengo-Baker, Lauren A.; Streu, Kristina; Szymczyna, Blair R.; Beeler, Aaron B.; Allen, Karen N.; Whitty, Adrian
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3779-3793
ISSN:
1520-5126
Subject:
X-radiation; X-ray diffraction; geometry; hydrophobicity; ligands; peptides; proline
Abstract:
... Macrocycles, including macrocyclic peptides, have shown promise for targeting challenging protein–protein interactions (PPIs). One PPI of high interest is between Kelch-like ECH-Associated Protein-1 (KEAP1) and Nuclear Factor (Erythroid-derived 2)-like 2 (Nrf2). Guided by X-ray crystallography, NMR, modeling, and machine learning, we show that the full 20 nM binding affinity of Nrf2 for KEAP1 can ...
DOI:
10.1021/jacs.0c09799

9. Selective Activation of Propane Using Intermediates Generated during Water Oxidation

Author:
Zhang, Haochen; Li, Chunsong; Lu, Qi; Cheng, Mu-Jeng; Goddard, William A.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3967-3974
ISSN:
1520-5126
Subject:
Gibbs free energy; acetone; ambient temperature; cleavage (chemistry); electrochemistry; energy; oxidants; oxidation; oxygen; pH; propane; value added
Abstract:
... Electrochemical conversion of light alkanes to high-value oxygenates provides an attractive avenue for eco-friendly utilization of these hydrocarbons. However, such conversion under ambient conditions remains exceptionally challenging due to the high energy barrier of C–H bond cleavage. Herein, we investigated theoretically the partial oxidation of propane on a series of single atom alloys by usin ...
DOI:
10.1021/jacs.1c00377

10. Substituent Effects in Mechanochemical Allowed and Forbidden Cyclobutene Ring-Opening Reactions

Author:
Brown, Cameron L.; Bowser, Brandon H.; Meisner, Jan; Kouznetsova, Tatiana B.; Seritan, Stefan; Martinez, Todd J.; Craig, Stephen L.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3846-3855
ISSN:
1520-5126
Subject:
mechanochemistry; polymers; spectroscopy
Abstract:
... Woodward and Hoffman once jested that a very powerful Maxwell demon could seize a molecule of cyclobutene at its methylene groups and tear it open in a disrotatory fashion to obtain butadiene (Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry. Angew. Chem., Int. Ed. 1969, 8, 781–853). Nearly 40 years later, that demon was discovered, and the field of covalent polymer mechanochemis ...
DOI:
10.1021/jacs.0c12088

11. Catalytic Synthesis of Conjugated Azopolymers from Aromatic Diazides

Author:
Andjaba, John M.; Rybak, Christopher J.; Wang, Zhiyang; Ling, Jianheng; Mei, Jianguo; Uyeda, Christopher
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3975-3982
ISSN:
1520-5126
Subject:
absorption; copolymerization; nitrogen; protonation; thiophene
Abstract:
... Conjugated polymers containing main chain azoarene repeat units are synthesized by a dinickel catalyzed N=N coupling reaction of aromatic diazides. The polymerization exhibits broad substrate scope and is compatible with heterocycles commonly featured in high performance organic materials, including carbazole, thiophene, propylenedioxythiophene (ProDOT), diketopyrrolopyrrole (DPP), and isoindigo. ...
DOI:
10.1021/jacs.1c00447

12. Emission-Tunable Soft Porous Organic Crystal Based on Squaraine for Single-Crystal Analysis of Guest-Induced Gate-Opening Transformation

Author:
Li, Lin; Ma, Huili; Zhang, Jingyan; Zhao, Engui; Hao, Jian; Huang, Huiming; Li, Hui; Li, Pengfei; Gu, Xinggui; Tang, Ben Zhong
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3856-3864
ISSN:
1520-5126
Subject:
acetylene; adsorption; crystal structure; fluorescence; methylene chloride; wavelengths
Abstract:
... Soft porous crystals (SPCs) with both crystallinity and flexibility have evolved as emerging materials for lots of applications. However, the development of purely organic SPCs (SPOCs) with advanced functionalities significantly lags behind. Herein, we report the construction of an emission-tunable SPOC with a rationally designed squaraine derivative (named as SPOC-SQ). SPOC-SQ is featured with a ...
DOI:
10.1021/jacs.0c12153

13. Light-Mediated Directed Placement of Different DNA Sequences on Single Gold Nanoparticles

Author:
Coughlin, Emma E.; Hu, Jingtian; Lee, Andrew; Odom, Teri W.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3671-3676
ISSN:
1520-5126
Subject:
DNA; anisotropy; gold; nanogold; nucleic acid hybridization; satellites
Abstract:
... This paper describes the light-directed functionalization of anisotropic gold nanoparticles with different thiolated-DNA oligomer (oligo) sequences. The starting nanoconstructs are gold nanostars (AuNS) uniformly grafted with one oligo sequence that are then exposed to fs-laser pulses at the plasmon resonance of the branches. The excitation selectively cleaves Au–S bonds at the tips of the branche ...
DOI:
10.1021/jacs.0c11699

14. Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Author:
Crean, Rory M.; Biler, Michal; van der Kamp, Marc W.; Hengge, Alvan C.; Kamerlin, Shina C. L.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3830-3845
ISSN:
1520-5126
Subject:
Yersinia pestis; catalytic activity; diabetes; humans; obesity; protein-tyrosine-phosphatase
Abstract:
... Protein tyrosine phosphatases (PTPs) play an important role in cellular signaling and have been implicated in human cancers, diabetes, and obesity. Despite shared catalytic mechanisms and transition states for the chemical steps of catalysis, catalytic rates within the PTP family vary over several orders of magnitude. These rate differences have been implied to arise from differing conformational ...
DOI:
10.1021/jacs.0c11806

15. Photochemical C–H Activation Enables Nickel-Catalyzed Olefin Dicarbofunctionalization

Author:
Campbell, Mark W.; Yuan, Mingbin; Polites, Viktor C.; Gutierrez, Osvaldo; Molander, Gary A.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3901-3910
ISSN:
1520-5126
Subject:
agrochemicals; carbon-hydrogen bond activation; catalytic activity; chemoselectivity; hydrogen; olefin; photochemistry
Abstract:
... Alkenes, ethers, and alcohols account for a significant percentage of bulk reagents available to the chemistry community. The petrochemical, pharmaceutical, and agrochemical industries each consume gigagrams of these materials as fuels and solvents each year. However, the utilization of such materials as building blocks for the construction of complex small molecules is limited by the necessity of ...
DOI:
10.1021/jacs.0c13077

16. Stable Layered 2D Perovskite Solar Cells with an Efficiency of over 19% via Multifunctional Interfacial Engineering

Author:
Huang, Yawen; Li, Yahong; Lim, Eng Liang; Kong, Tengfei; Zhang, Yang; Song, Jing; Hagfeldt, Anders; Bi, Dongqin
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3911-3917
ISSN:
1520-5126
Subject:
crystallization; encapsulation; guanidinium; lighting; solar energy
Abstract:
... Layered 2D perovskites have been extensively investigated by scientists with photovoltaics (PV) expertise due to their good environmental stability. However, a random phase distribution in the perovskite film could affect both the performance and stability of the devices. To overcome this problem, we propose multifunctional interface engineering of 2D GA₂MA₄Pb₅I₁₆ perovskite by employing guanidini ...
DOI:
10.1021/jacs.0c13087

17. Sulfur Conversion to Multifunctional Poly(O-thiocarbamate)s through Multicomponent Polymerizations of Sulfur, Diols, and Diisocyanides

Author:
Zhang, Jie; Zang, Qiguang; Yang, Fulin; Zhang, Haoke; Sun, Jing Zhi; Tang, Ben Zhong
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3944-3950
ISSN:
1520-5126
Subject:
X-ray diffraction; catalysts; chlorides; coordination compounds; fluorescence; glycols; industry; metal ions; molecular weight; oils; polymerization; polymers; refractive index; solubility; sulfur
Abstract:
... Sulfur, which is generated from the waste byproducts in the oil and gas refinery industry, is an abundant, cheap, stable, and readily available source in the world. However, the utilization of excessive amounts of sulfur is mostly limited, and developing novel methods for sulfur conversion is still a global concern. Here, we report a facile one-step conversion from elemental sulfur to functional p ...
DOI:
10.1021/jacs.1c00243

18. Superalkali–Alkalide Interactions and Ion Pairing in Low-Polarity Solvents

Author:
Riedel, René; Seel, Andrew G.; Malko, Daniel; Miller, Daniel P.; Sperling, Brendan T.; Choi, Heungjae; Headen, Thomas F.; Zurek, Eva; Porch, Adrian; Kucernak, Anthony; Pyper, Nicholas C.; Edwards, Peter P.; Barrett, Anthony G. M.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3934-3943
ISSN:
1520-5126
Subject:
dielectric spectroscopy; neutrons; temperature
Abstract:
... The nature of anionic alkali metals in solution is traditionally thought to be “gaslike” and unperturbed. In contrast to this noninteracting picture, we present experimental and computational data herein that support ion pairing in alkalide solutions. Concentration dependent ionic conductivity, dielectric spectroscopy, and neutron scattering results are consistent with the presence of superalkali– ...
DOI:
10.1021/jacs.1c00115

19. A Hexapodal Capsule for the Recognition of Anions

Author:
Xie, Han; Finnegan, Tyler J.; Liyana Gunawardana, Vageesha W.; Pavlović, Radoslav Z.; Moore, Curtis E.; Badjić, Jovica D.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3874-3880
ISSN:
1520-5126
Subject:
X-ray diffraction; carbonates; chlorides; fluorides; hydrogen; imines; nuclear magnetic resonance spectroscopy; phosphates; sulfates; wastes
Abstract:
... We herein describe the preparation, characterization, and recognition characteristics of novel hexapodal capsule 1 composed of two benzenes joined by six hydrogen bonding (HB) groups to encircle space. This barrel-shaped host was obtained by reversible imine condensation of hexakis-aldehyde 2 and hexakis-amine 3 in the presence of oxyanions or halides acting as templates. Fascinatingly, capsule 1 ...
DOI:
10.1021/jacs.0c12329

20. Cycloadditions of Cyclopentadiene and Cycloheptatriene with Tropones: All Endo-[6+4] Cycloadditions Are Ambimodal

Author:
Jamieson, Cooper S.; Sengupta, Arkajyoti; Houk, K. N.
Source:
Journal of the American Chemical Society 2021 v.143 no.10 pp. 3918-3926
ISSN:
1520-5126
Subject:
cycloaddition reactions; meta-analysis; molecular dynamics; quantum mechanics
Abstract:
... The cycloadditions of cyclopentadiene and cycloheptatriene with tropone are some of the earliest published examples of [6+4] cycloaddition reactions. We report quantum mechanical studies (ωB97X-D and DLPNO-CCSD(T)) of transition structures and products of these reactions, as well as quasi-classical molecular dynamics simulations of reaction trajectories. The study reveals that these cycloadditions ...
DOI:
10.1021/jacs.0c13401