Results 31 to 40 of about 3,461 (198)

QTAIM investigations of decorated graphyne and boron nitride for Li detection [PDF]

Journal of the Serbian Chemical Society, 2017
The interactions between thirteen Li atoms and graphyne (GY) and boron nitride (BN-yne) were investigated by the density functional theory (DFT). The electronic and structural properties of the interactions between the hollow sites of GY and BN-yne with ...
Dehestani Maryam, Zeidabadinejad Leila, Pourestarabadi Sedigheh   +2 more
doaj   +1 more source

Dynamic and Static Nature of XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) in the Distorted π-System of Corannulene Elucidated with QTAIM Dual Functional Analysis

Molecules, 2023
The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C20H10)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the ...
Satoko Hayashi, Takahiro Kato, Yuji Sugibayashi, Waro Nakanishi   +3 more
doaj   +1 more source

Application of the quantum theory of atoms in molecules (QTAIM) to the study of the enzymatic kinetic resolution of propranolol, an amino alcohol with pharmaceutical applications

Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular, 2020
Propranolol, ((R,S)-1-iso-propylamino-3-(1-naphthoxy)-2-propanol), is a β-adrenergic antagonist and is commercially available as a racemic mixture. Only the S-enantiomer has the desired therapeutic effect. Therefore, many researchers have been working on strategies to obtain S-propranolol with high enantiomeric purity.
D.A. Rincón, M.C. Daza, M. Doerr
openaire   +1 more source

Nucleophilic Gallyl Anions Enable Ga─Au Bimetallic Ammonia Activation

Angewandte Chemie, EarlyView.
Unlocking gallyl nucleophiles: Counterion control enables formation of an unsupported gallyl─gold complex. Gold coordination induces a polarity switch at gallium, enabling cooperative activation of NH3 and related N─H/O─H substrates under mild conditions.
Hellen Videa, Keelan M. Byrne, Tobias Krämer, Antonio J. Martínez‐Martínez   +3 more
wiley   +2 more sources

Theoretical and experimental study of the influence of cation–Eriochrome complexes on the BDD anodic oxidation of Eriochrome Black T solutions

Electrochemistry Communications, 2020
It has previously been established during the elimination of Eriochrome Black T (EBT) that water hardness is an important condition that limits the efficacy of electrochemical treatments of azo dye effluent by the electrophilic attack of ·OH radicals ...
Ámison Rick Lopes da Silva, Alexsandro Jhones dos Santos, Elisama Vieira dos Santos, Djalma Ribeiro da Silva, Carlos A. Martínez-Huitle   +4 more
doaj   +1 more source

Potassium‐Ligand Cooperation Facilitated Chemical Bond Activation and Catalytic Hydrogenation

Angewandte Chemie, EarlyView.
A new strategy for alkali metal‐mediated catalysis based on metal–ligand cooperation (MLC) is presented. Potassium pincer complexes exhibit remarkable reactivity toward a range of molecules via an unprecedented potassium–ligand cooperative mechanism. This reactivity enables potassium‐catalyzed hydrogenation, providing efficient reduction of ketones and
Yaoyu Liang, Irena Efremenko, Thiyagarajan Subramanian, Amit Kumar, Liat Avram, Yael Diskin‐Posner, David Milstein   +6 more
wiley   +2 more sources

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

Intramolecular sp²-sp³ Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines

Crystals, 2020
In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these ...
Alexey V. Kletskov, Diego M. Gil, Antonio Frontera, Vladimir P. Zaytsev, Natalia L. Merkulova, Ksenia R. Beltsova, Anna A. Sinelshchikova, Mikhail S. Grigoriev, Mariya V. Grudova, Fedor I. Zubkov   +9 more
doaj   +1 more source

The seeming lack of CF…HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution

, 2014
The authors acknowledge a Grant #2012/03933-5, São Paulo Research Foundation (FAPESP) for providing financial support for this research (scholarship to RAC #2011/01170-1, FAPESP).
Rittner, R., Buehl, M., Cormanich, R. A., Freitas, M. P.   +3 more
core   +1 more source

Dual Activation of H2 and CO2 by a Pincer‐Type Ni–Zn Heterobimetallic Complex

Angewandte Chemie, EarlyView.
A bimetallic Ni−Zn complex performs sequential activations of H2 (1 equiv) and CO2 (2 equiv). This bimetallic cooperativity is attributed to the weak Lewis acidic nature of Zn(II), which promotes fluxional ligand binding. Namely, an X‐type ligand at Ni, where X is hydride or formate, toggles between two different binding modes: bridging Zn(μ‐X)Ni and ...
Krishnendu Dey, Matthias Borowski, Gregor Schnakenburg, Connie C. Lu   +3 more
wiley   +2 more sources