Results 31 to 40 of about 2,837 (184)
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 +3 more
wiley +2 more sources
Crystals, 2017 Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural ...
Sławomir J. Grabowski
doaj +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 +3 more
wiley +2 more sources
A INFLUÊNCIA DA LIGAÇÃO DE HIDROGÊNIO EM REAÇÕES QUÍMICAS: REAÇÃO DE PRILESCHAJEW
Química Nova, 2015 Theoretical analysis at the BHandHLYP/6-311++G(d,p) level of theory with the support of QTAIM calculations was used to reinvestigate the structure of an intermolecular system formed between ethylene oxide (C2H4O) and formic acid (HCO2H) after the ...
Mauro A. Bueno, Boaz G. Oliveira
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Crystals, 2016 The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data.
Boaz G. Oliveira +2 more
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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 +4 more
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Molecules, 2018 The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi +2 more
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Molecular QTAIM Topology Is Sensitive to Relativistic Corrections
Chemistry – A European Journal, 2019 AbstractThe topology of the molecular electron density of benzene dithiol gold cluster complex Au4−S−C6H4−S′−Au′4 changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating ...
James S. M. Anderson +7 more
openaire +3 more sources
IUCrJ, 2021 An extensive characterization of [Ti(C22H18N2O6)]·H2O was performed by topological analysis according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model) and theoretically (DFT) determined electron density ...
Júlia Adamko Kožíšková +5 more
doaj +1 more source
Two and Three-Body Interactions between CO, H2O, and HClO4 [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2018 Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level.
Seyyedeh Marziyeh Hosseini +1 more
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