Rational design of iron catalysts for C–X bond activation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26818
Abstract: We have quantum chemically studied the iron‐mediated CX bond activation (X = H, Cl, CH3) by d8‐FeL4 complexes using relativistic density functional theory at ZORA‐OPBE/TZ2P. We find that by either modulating the electronic effects of… read more here.
Keywords: iron; bond activation; activation; rational design ... See more keywords
Pd-catalyzed C–H bond activation of Indoles for Suzuki reaction
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Sciences"
DOI: 10.1007/s12039-019-1649-y
Abstract: We present a practical method for Suzuki coupling by which unprotected or N-protected indoles may be selectively arylated in the C2-position through direct C–H bond activation by electrophilic Pd(TFA)2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs}… read more here.
Keywords: usepackage; bond activation; catalyzed bond; activation ... See more keywords
Heterolytic N H bond activation of ammonia by dinuclear [{M(μ-OMe)}2] complexes (M = Sc – V and Mn – Ni): A theoretical investigation
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.11.002
Abstract: Abstract In this present work, a computational study using B3LYP functional and 6-31+G(d,p) basis set has been performed to explore the detailed mechanism of the reaction between the complex [{M(μ-OMe)}2] and ammonia molecule leading to… read more here.
Keywords: bond; ammonia; bond activation; heterolytic bond ... See more keywords
Computational studies on Ni-catalyzed C−O bond activation of esters
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2018.01.019
Abstract: Abstract Ni-catalyzed C−O bond activation of esters provides an unprecedented synthetic approach to utilize esters. To understand the mechanistic details of the Ni-catalyzed C−O bond activation, computational chemists have dedicated remarkable efforts to elucidate the… read more here.
Keywords: activation esters; bond; bond activation; computational studies ... See more keywords
A theoretical view on FeO2+-mediated HH bond activation
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.03.024
Abstract: Abstract The gas-phase reaction of activation H H bond of H2 by FeO2+(6A1/4B2) has been investigated using DFT at the CCSD(T)//B3LYP/6-311G(2d, p) level. The calculation results show that the reaction is a TSR and belongs… read more here.
Keywords: view feo2; bond; feo2 mediated; theoretical view ... See more keywords
Catalyst-Controlled Site-Selective Bond Activation.
Sign Up to like & getrecommendations! Published in 2017 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.6b00546
Abstract: One ultimate goal of synthetic chemistry is to install or manipulate any functional group at any position of a molecule. This Account discusses the potential and possible approaches to use catalysis to enable a reaction… read more here.
Keywords: catalyst controlled; controlled site; site selective; chemistry ... See more keywords
Metal-Organic Cooperative Catalysis in C-H and C-C Bond Activation.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.6b00554
Abstract: Transition-metal-catalyzed activation of C-H and C-C bonds is a challenging area in synthetic organic chemistry. Among various methods to accomplish these processes, the approach using metal-organic cooperative catalytic systems is one of the most promising.… read more here.
Keywords: metal; bond activation; organic cooperative; metal organic ... See more keywords
Iron-Catalyzed C-H Bond Activation.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.6b00772
Abstract: Catalytic C-H bond activation, which was an elusive subject of chemical research until the 1990s, has now become a standard synthetic method for the formation of new C-C and C-heteroatom bonds. The synthetic potential of… read more here.
Keywords: iron catalyzed; bond activation; catalyzed bond; activation ... See more keywords
Theoretical Study of N-H σ-Bond Activation by Nickel(0) Complex: Reaction Mechanism, Electronic Processes, and Prediction of Better Ligand.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c00612
Abstract: N-H σ-bond activation of alkylamine by Ni(PCy3) was investigated using density functional theory (DFT) calculations. When simple alkylamine NHMe2 is a reactant, both concerted oxidative addition in Ni(PCy3)(NHMe2) and ligand-to-ligand H transfer reaction in Ni(PCy3)(C2H4)(NHMe2)… read more here.
Keywords: reaction; ligand; bond activation; pcy3 ... See more keywords
C–H Bond Activation and C–C Coupling of Methane on a Single Cationic Platinum Center: A Spectroscopic and Theoretical Study
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic Chemistry"
DOI: 10.1021/acs.inorgchem.2c01328
Abstract: We spectroscopically investigated the activation products resulting from reacting one and multiple methane molecules with Pt+ ions. Pt+ ions were formed by laser ablation of a metal target and were cooled to the electronic ground… read more here.
Keywords: activation coupling; bond activation; product; coupling methane ... See more keywords
Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O-O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c03229
Abstract: 2,5-Dihydroxypyridine dioxygenase (NicX) from Pseudomonas putida KT2440 is a mononuclear non-heme iron oxygenase responsible for the biodegradation of 2,5-dihydroxypyridine (DHP) to N-formylmaleamic acid (NFM). Here, extensive quantum mechanical-molecular mechanical (QM/MM) calculations and molecular dynamics (MD)… read more here.
Keywords: biodegradation dihydroxypyridine; dihydroxypyridine; bond activation; activation flexible ... See more keywords