Results 41 to 50 of about 7,731 (240)

Coordination‐Driven Direct C─H Metalation of N‐Heterocycles With a Superbasic Co(II) Amide Co(TMP)2

Angewandte Chemie, EarlyView.
By enabling regioselectivities that are inaccessible with conventional bases, this study introduces a Co(II) amide platform for the deprotonative C─H metalation of sensitive N‐heterocycles. Subsequent interception of the resulting Co(II) intermediates with external oxidants affords a family of sterically congested, TMP‐substituted heterocycles via C─N ...
Na Jin, Manting Mu, Max García‐Melchor, Eva Hevia   +3 more
wiley   +2 more sources

Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study [PDF]

Chemical Review and Letters, 2019
In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of
Hwda Ghafur Rauf, Soma Majedi, Evan Abdulkareem Mahmood, Mitra Sofi   +3 more
doaj   +1 more source

Gold(III) Semiquinone Complexes: Synthesis, Structure, and Application in Photocatalysis

Angewandte Chemie, EarlyView.
Au(III) catecholate complexes engage into electron donor acceptor (EDA) interactions with aryldiazonium salts, enabling single‐electron transfer under green light irradiation. Ligand‐centered one‐electron oxidation to stable semi‐quinone complexes provides a new platform for standalone Au(III) photoredox catalysis, as substantiated by the C–H arylation
Miguel A. Gonzálvez, Félix Léon, Vlad Martin‐Diaconescu, Baptiste Martin, Sonia Mallet‐Ladeira, Juan José Gamboa‐Carballo, Karinne Miqueu, György Szalóki, Didier Bourissou   +8 more
wiley   +2 more sources

Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule

Journal of Advanced Research in Natural and Applied Sciences
The molecular structure of 4-(2-(4-bromophenyl)hydrazineylidene)-3,5-diphenyl-4h-pyrazole (BHDH) molecule, which is a pyrazole derivative, was investigated theoretically using the Gaussian 09 program according to the Moller-Plesset (MP2) method.
Kenan Gören, Mehmet Bağlan, Veysel Tahiroğlu, Ümit Yıldıko   +3 more
doaj   +1 more source

Quantum Chemical Benchmark Study on Valdecoxib, a Potent and Selective Inhibitor of COX-2, and its Hydroxylated Derivative

Cumhuriyet Science Journal, 2022
In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, and its hydroxylated derivative (1H-VLB), an active metabolite.
Öznur Doğan Ulu, Sümeyya Serin
doaj   +1 more source

Time‐Dependent Oxidation and Scale Evolution of a Wrought Co/Ni‐Based Superalloy

Advanced Engineering Materials, EarlyView.
This study shows how a new wrought Co/Ni‐based superalloy resists oxidation at 800 ∘$^\circ$C. The oxide scale changes from rough, fast‐growing spinel to a dense, protective chromia–alumina layer. Atom probe analysis reveals tiny refractory‐rich bubbles at the interface that mark the transition to long‐term, diffusion‐controlled protection ...
Cameron Crabb, Zachary T. Kloenne, Samuel R. Rogers, Chi Hang Dominik Kwok, Mark C. Hardy, Michele S. Conroy, David Dye   +6 more
wiley   +1 more source

Giant Bulk Photovoltaic Effect in Two‐Dimensional Topological Ferroelectric Semimetal

Advanced Science, EarlyView.
ABSTRACT Ferroelectric (FE) metals have attracted growing interest because they combine ferroelectricity with metallic behavior and enable polarization‐controlled band topology near the Fermi level. However, the number of known ferroelectric metals is still limited.
Jianhua Wang, Xia Cheng, Shibo Fang, Tao Zhu, Xiaodong Zhou, Shifeng Qian, Tie Yang, Wenhong Wang, Yee Sin Ang   +8 more
wiley   +1 more source

A Pore or not a Pore? Understanding Pore Size Distributions of Non‐Graphitic Carbon and Atomically‐Dispersed M‐N‐C Materials

Advanced Science, EarlyView.
Gassorption analysis of in‐plane functionalized carbons reveals small, uniform ultramicropore signatures as potential artefacts of specific adsorption of the probe gases. Low‐pressure Langmuir fitting links these features to distinct functionalities via adsorption energies, enabling straightforward quantification of otherwise inaccessible surface‐site ...
Simon W. J. Dietzmann, Asad Mehmood, Jian Liang Low, Shu‐Han Wu, Carsten Prinz, Ana Guilherme Buzanich, Jörg Radnik, Paul A. Appel, Franziska Emmerling, Tim‐Patrick Fellinger   +9 more
wiley   +1 more source

The Interaction Strength, Frequency-shifts and Covalence of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl Heterocyclic Complexes

Orbital: The Electronic Journal of Chemistry, 2017
A theoretical study of the structural parameters, electronic properties and vibration modes of the C2H4O∙∙∙HOCl and C2H5N∙∙∙HOCl complexes. The great particularity of these complexes is the O–Cl s-hole, which is considered a proton donor center due to ...
Boaz Galdino de Oliveira
doaj   +1 more source

Usefulness of nBos d 4, 5 and nBos d 8 Specific IgE Antibodies in Cow's Milk Allergic Children [PDF]

Allergy, Asthma & Immunology Research, 2014
The aim of study was to assess the value of recombinants in predicting the degree of symptoms in children with and without anaphylaxis to cow's milk.The study included 79 children (70±40 months) referred to the Allergological Unit of the Pediatric Department between the years 2008-2012.
CINGOLANI, ANNA, Di Pillo S, Cerasa M, RAPINO, DANIELE, Consilvio NP, ATTANASI, MARINA, SCAPARROTTA, ALESSANDRA, MARCOVECCHIO, Maria Loredana, MOHN, Angelika Anna, CHIARELLI, Francesco   +9 more
openaire   +3 more sources