Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods …

T Sperger, IA Sanhueza, I Kalvet… - Chemical …, 2015 - ACS Publications
The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …

C H Bond Activation in Transition Metal Species from a Computational Perspective

D Balcells, E Clot, O Eisenstein - Chemical reviews, 2010 - ACS Publications
Alkanes constitute the cheapest and most abundant feedstock for organic chemicals.
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …

Cyclometalation using d-block transition metals: fundamental aspects and recent trends

M Albrecht - Chemical reviews, 2010 - ACS Publications
Cyclometalation refers to the transition metal-mediated activation of a CR bond to form a
metallacycle comprising a new metal-carbon σ bond (Scheme 1). 1, 2 Typically, the reaction …

C− H bond activation reactions of ethers that generate Iridium carbenes

S Conejero, M Paneque, ML Poveda… - Accounts of chemical …, 2010 - ACS Publications
Two important objectives in organometallic chemistry are to understand C− H bond
activation reactions mediated by transition metal compounds and then to develop efficient …

Recent advances in metal directed C–H amidation/amination using sulfonyl azides and phosphoryl azides

MVK Rao, S Kareem, SR Vali… - Organic & Biomolecular …, 2023 - pubs.rsc.org
Transition metal-catalyzed C–N bond formation reactions have gained popularity as a
method for selectively transforming common C–H bonds into N-functionalized molecules …

Cleavage of Ether, Ester, and Tosylate C(sp3)–O Bonds by an Iridium Complex, Initiated by Oxidative Addition of C–H Bonds. Experimental and Computational …

S Kundu, J Choi, DY Wang, Y Choliy… - Journal of the …, 2013 - ACS Publications
A pincer-ligated iridium complex,(PCP) Ir (PCP= κ3-C6H3-2, 6-[CH2P (t-Bu) 2] 2), is found to
undergo oxidative addition of C (sp3)–O bonds of methyl esters (CH3–O2CR′), methyl …

Palladium-catalyzed cycloaddition of alkynyl aryl ethers with internal alkynes via selective ortho C–H activation

Y Minami, Y Shiraishi, K Yamada… - Journal of the American …, 2012 - ACS Publications
Alkynyl aryl ethers react with internal alkynes through selective ortho C–H activation by a
palladium (0) catalyst to give substituted 2-methylidene-2 H-chromenes. The alkynoxy group …

Carbene–Transition Metal Complexes Formed by Double C H Bond Activation

H Werner - Angewandte Chemie International Edition, 2010 - Wiley Online Library
The activation of a single sp3 C H bond of alkanes and their derivatives by electron‐rich
transition metal complexes has been a topic of interest since the landmark work by Bergman …

Direct amidation of metallaaromatics: access to N-functionalized osmapentalynes via a 1, 5-bromoamidated intermediate

H Wang, Y Ruan, YM Lin, H Xia - Chemical Science, 2021 - pubs.rsc.org
The direct C–H amidation or imidation of metallaaromatics with N-bromoamides or imides
has been achieved under mild conditions and leads to the formation of a family of N …

Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches

VP Ananikov, DG Musaev, K Morokuma - Journal of Molecular Catalysis A …, 2010 - Elsevier
Application of hybrid ONIOM, QM/QM and QM/MM theoretical methods to study catalytic
reactions involving molecular, nano-sized and supported transition metal catalysts are …