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Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01068E, Paper
Paweł Tecmer, Frank Schindler, Aleksandra Leszczyk, Katharina Boguslawski
We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.
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C-H oxidation enhancement on gold nanoisland by atomic-undercoordination induced polarization

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01117G, Paper
Zezhou Lin, Hajime Hirao, Changqing Sun, Xi Zhang
C–H activation is of great significance in chemical industry while the effective solvent-free catalyst is highly desired. This work shows that gold nanoisland which was inert in bulk is effective...
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Micro-structural dependent oxygen reduction reaction in Ruddlesden Popper perovskite (SmSr)NiO4-δ

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00433B, Paper
Manisha Chauhan, Pardeep K Jha, Ajay Shankar Bangwal, Priyanka Arora Jha, Prabhakar Singh
Rare earth nickelates Perovskites have very wide applicability, including magnetic insulators as well as conducting materials for various components of solid oxide fuel cells (SOFCs) due to occurrence of an...
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Morphology–Transport Relationships for SBA-15 and KIT-6 Ordered Mesoporous Silicas

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01861A, Paper
Janika Hochstrasser, Artur Svidrytski, Alexandra Höltzel, Tatiana Priamushko, Freddy Kleitz, Wu Wang, Christian Kuebel, Ulrich Tallarek
Quantitative morphology–transport relationships are derived for ordered mesoporous silicas through direct numerical simulation of hindered diffusion in realistic geometrical models of the pore space obtained from physical reconstruction by electron...
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X-ray photoelectron spectroscopy of piperdinium ionic liquids: A comparison to the charge delocalised pyridinium analogues

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01454K, Paper
Shuang Men, Peter Licence, Chi-Linh Do-Thanh, Huimin Luo, Sheng Dai
In this study, nine piperidinium-based ionic liquids are analysed by X-ray photoelectron spectroscopy. The effect of alkyl substituent length and the nature of the anion on the electronic environment of...
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Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01053G, Paper
Kartik Sau, Tamio Ikeshoji, Supriya Roy
Influence of Ba2+ ordering on cationic diffusion: (a) three-dimensional low Li+ ion diffusion using randomly substituted Ba2+, and (b) two-dimensional layered type high Li+ ion diffusion using specifically ordered substitution of Ba2+.
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Active stereo-control of the Cl + CH4(ν3 = 1) reaction: a three-dimensional perspective

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01502D, Paper
Huilin Pan, Kopin Liu
Reactivity dependency on the collisional geometry in a reaction with a spherical-top reactant.
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Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01759K, Perspective
Xiaolang Chen , Yoshifumi Kondo Kondo, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita
As an environmentally friendly and renewable energy, hydrogen peroxide (H2O2) could be produced photocatalytically through selective two-electron reduction of O2 using effective photocatalysts. Metal organic frameworks (MOFs), as hybrid porous...
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Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01317J, Paper
Jinyang Zhang, Chao Su, Fergus Rogers, N Darwish, Michelle Coote, Simone Ciampi
Here, we investigate the development and relaxation of static charges on the surface of plastic materials that are first brought in contact, and then macroscopically separated. Experimentalists dealing with the...
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The mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01284J, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Rhys Bunting, Jillian M. Thompson, Peijun Hu
The mechanism for the partial oxidation of methane to methanol on single atom rhodium supported on ZSM-5 is investigated by DFT. The most favoured mechanism for methane activation is shown...
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UV-visible absorption spectrum of FAD and its reduced forms embedded in cryptochrome protein

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01714K, Paper
Open Access
Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant
Cryptochromes are a type of flavoproteins proposed as candidates to explain magnetoreception of animals, plants and bacteria. The main hypothesis is that a biradical is formed upon blue-light absorption by...
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The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01607A, Paper
Open Access
Andrey Kistanov, Elena Korznikova, Marko Huttula, Wei Cao
The recently fabricated two-dimensional phosphorus carbide (PC) has been proposed for application in different nanodevices such as nanoantennas and field-effect transistors. However, the effect of ambient molecules on the properties...
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Low–temperature water–gas shift reaction catalyzed by hybrid NiO@NiCr–layered double hydroxides: catalytic property, kinetics and mechanism investigation

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01242D, Paper
Shengjie Xia, Tiantian Dai, Yue Meng, Xiaobo Zhou, Guoxiang Pan, Xueqiang Zhang, Zheming Ni
The realization of high efficiency water gas shift reaction (WGSR) at low temperature has always been a research hotspot and difficulty. Based on NiCr layered double hydroxides (NiCr–LDHs), a kind...
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Influence of alkaline-earth metal substitution on structure, electrical conductivity and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr and Ba)

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00247J, Paper
Open Access
Jia Song, De Ning, Henny J M Bouwmeester
Structural evolution, electrical conductivity, oxygen nonstoichiometry and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr, and Ba) were investigated. La0.6Ca0.4FeO3-δ (LCF64) and La0.6Sr0.4FeO3-δ (LSF64) show a phase...
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Understanding the first half-ALD cycle of the ZnO growth on hydroxyl functionalized carbon nanotubes

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00817F, Paper
Jonathan Guerrero-Sanchez, Hugo Alejandro Borbon-Nuñez, Hugo Tiznado, Noboru Takeuchi
We report the adsorption of diethylzinc on hydroxyl functionalized carbon nanotubes. This study intends to understand, at the atomic level, the initial stages of ZnO formation by atomic layer deposition....
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Tuning the melting point of selected ionic liquids through adjustment of the cation’s dipole moment.

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01214A, Paper
Brooks Rabideau, Mohammad Soltani, Rome A. Parker, Benjamin Siu, Edward Alan Salter, Andrzej Wierzbicki, Kevin Neal West, James H Davis, Jr
In previous work with thermally robust salts [Cassity et al., PCCP, 2017, 19, 31560] it was noted that an increase in the dipole moment of the cation generally led to...
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Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01696A, Paper
Vladimir G. Ushakov, Vladimir Meshkov, Aleksander Yu Ermilov, Andrey Stolyarov, Iouli Gordon, Emile S Medvedev
The asymptotic, R→∞, behavior of the potential-energy and dipole-moment functions (PEFs and DMFs) for all six (1,2)Σ+, (1,2)Π, Σ-, and ∆ electronic states converging to the ground C(3P) + O(3P)...
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Kinetics of 1H-13C multiple-contact cross-polarization as a powerful tool to determine the structure and dynamics of complex materials : application to graphene oxide

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper
Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Molecular environment and reactivity in gels and colloidal solutions under identical conditions

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01956A, Paper
Open Access
Philip Groves, Jin Huang, Andreas Heise, Jennifer Marsh, Victor Chechik
A PEG-Tyr block copolymer forms a kinetically stable colloidal solution in water at room temperature which undergoes an irreversible conversion to a gel phase upon heating. A micellar solution and...
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Structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00024H, Paper
Chenxuan Zhao, Guodong Lu, Jia Yao, Haoran Li
The structural and electronic properties of CuII, CoII, and NiII-containing chelate-based ionic liquids have been investigated.
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Surface diffusion manifestation in electrodeposition of metal anodes

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01352H, Paper
Bairav S. Vishnugopi, Feng Hao, Ankit Verma, Partha P. Mukherjee
Transformation of the electrodeposition morphology, facilitated by the surface self-diffusion across a step
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Dynamical Signatures from Competing, Nonadiabatic Fragmentation Pathways of S-Nitrosothiophenol

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00941E, Paper
K. Jacob Blackshaw, Marcus Marracci, Robert T. Korb, Naa-Kwarley Quartey, Annalise K. Ajmani, David J. Hood, Christopher J Abelt, Belinda Ortega, Kate Luong, Andrew S. Petit, Nathanael M Kidwell
S-Nitrosothiols (RSNOs) are derived from the combination of sulfur and nitric oxide (NO) radicals in the Earth’s atmosphere and fragment to products following photolysis. Extensive theoretical studies have focused on...
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The importance of the composite mechanisms with two transition states in the F- + NH2I SN2 reaction

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01942A, Communication
Yan Li, Yongfang Li, Dunyou Wang
The dynamics of the bimolecular nucleophilic substitution (SN2) reactions at nitrogen are less understood than their corresponding reactions at carbon. In this paper, we report an ab initio molecular dynamics...
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Analysis of the electronic delocalization in some B12's isoelectronic analogues doped with beryllium and/or carbon

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01844A, Paper
Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Antonio Zúñiga Gutiérrez, Jordi Poater, Miquel Solà
In the current work, a new family of isoelectronic analogues to B12 is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such...
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Highly-Excited State Properties of Cumulenone Chlorides in the Vacuum-Ultraviolet

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01835J, Paper
Quynh L. Nguyen, William K Peters, Ryan C. Fortenberry
Recent observations of chloromethane in interstellar environments suggest that other organohalogens, which are known to be critically important in Earth's atmosphere, may also be of significance beyond our own terrestrial...
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[ASAP] C-Aryl Glycosylation: Palladium-Catalyzed Aryl–Allyl Coupling of Achmatowicz Rearrangement Products with Arylboronic Acids

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00688


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[ASAP] Systematic Investigation of the Scope of Transannular C–H Heteroarylation of Cyclic Secondary Amines for Synthetic Application in Medicinal Chemistry

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Published On :: Tue, 28 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00870


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[ASAP] One-Pot C–H Arylation/Lactamization Cascade Reaction of Free Benzylamines

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00542


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[ASAP] Construction of Dihydropyrido[2,3-<italic toggle="yes">d</italic>]pyrimidine Scaffolds via Aza-Claisen Rearrangement Catalyzed by <italic toggle="yes">N</italic>-Heterocyclic Carbenes

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00657


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[ASAP] Brønsted Acid-Assisted Zinc-Catalyzed Markovnikov-Type Hydrothiolation of Alkenes Using Thiols

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00487


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[ASAP] Bifunctional Phosphine Ligand-Enabled Gold(I)-Catalyzed O-Nucleophilic Addition of <italic toggle="yes">N</italic>-Hydroxybenzo[1,2,3]-triazin-4(3<italic toggle="yes">H</italic>)-ones to Alkynes Followed

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Published On :: Wed, 29 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00471


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[ASAP] Mechanistic Study on a BINOL–Coumarin-Based Probe for Enantioselective Fluorescent Recognition of Amino Acids

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00074


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[ASAP] Palladium-Catalyzed Cycloaddition of Alkynylimines, Double Isocyanides, and H<sub>2</sub>O/KOAc

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00323


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[ASAP] Isolation of Elusive Electrophilic Phosphinidene Complexes with p-Donor N-Heterocyclic Vinyl Substituents

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00176


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[ASAP] Cyanide-Free Enantioselective Catalytic Strategies for the Synthesis of Chiral Nitriles

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b02773


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[ASAP] Synthesis of Pyrazinopyrazine-Fused Azaacenes through Direct Condensation Reactions between Quinoxalinediamine and Diketones

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03504


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[ASAP] Synthesis of an Aminooxy Derivative of the GM3 Antigen and Its Application in Oxime Ligation

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00320


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[ASAP] Anchimerically Assisted Selective Cleavage of Acid-Labile Aryl Alkyl Ethers by Aluminum Triiodide and <italic toggle="yes">N</italic>,<italic toggle="yes">N</italic>-Dimethylformamide Dimethyl Acetal

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00290


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[ASAP] Chemoselective Rhodium-Catalyzed Borylation of Bromoiodoarenes Under Mild Conditions

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00178


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[ASAP] Regiodivergent Synthesis of Penta-Substituted Pyrroles through a Cascade [3 + 2] Cyclization of C-Acylimines with Activated Alkynes and Aromatic Nucleophiles

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Published On :: Fri, 01 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00712


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[ASAP] Synthesis of Water-Soluble Thioglycosylated <italic toggle="yes">trans</italic>-A<sub>2</sub>B<sub>2</sub> Type Porphyrins: Cellular Uptake Studies and Photodynamic Efficiency

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03491


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[ASAP] Oxidative Cyclization of <italic toggle="yes">o</italic>-(1-Hydroxy-2-alkynyl)-<italic toggle="yes">N</italic>-tosylanilides for the Synthesis of 4-Quinolones

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00245


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[ASAP] Asymmetric Synthesis of a Bacteriochlorophyll Model Compound Containing <italic toggle="yes">trans</italic>-Dialkyl Substituents in Ring D

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00608


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[ASAP] Chiral Vanadyl(V) Complexes Enable Efficient Asymmetric Reduction of ß-Ketoamides: Application toward (<italic toggle="yes">S</italic>)-Duloxetine

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00221


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[ASAP] Correction to Specific <italic toggle="yes">Z</italic>-Selectivity in the Oxidative Isomerization of Allyl Ethers to Generate Geometrically Defined <italic toggle="yes">Z</italic>-Enol Ethers Using a Coba

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Published On :: Mon, 04 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00990


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[ASAP] Deactivation of Secondary Amine Catalysts via Aldol Reaction–Amine Catalysis under Solvent-Free Conditions

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Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00665


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[ASAP] (2-Fluoroallyl)boration of Ketones with (2-Fluoroallyl)boronates

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Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03445


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[ASAP] The Synthesis of Functionalized 3-Aryl- and 3-Heteroaryloxazolidin-2-ones and Tetrahydro-3-aryl-1,3-oxazin-2-ones via the Iodocyclocarbamation Reaction: Access to Privileged Chemical Structures and Scope and Limitations of the Method

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Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.9b03400


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[ASAP] Chemoselective Hydrosilylation of the a,ß-Site Double Bond in a,ß- and a,ß,?,d-Unsaturated Ketones Catalyzed by Macrosteric Borane Promoted by Hexafluoro-2-propanol

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Published On :: Wed, 06 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00568


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[ASAP] One-Pot Multicomponent Reaction of Catechols, Ammonium Acetate, and Aldehydes for the Synthesis of Benzoxazole Derivatives Using the Fe(III)–Salen Complex

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Published On :: Wed, 06 May 2020 04:00:00 GMT

The Journal of Organic Chemistry
DOI: 10.1021/acs.joc.0c00560


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