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 …
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
Alkanes constitute the cheapest and most abundant feedstock for organic chemicals.
However, the redistribution of CsC and CsH bonds in hydrocarbons into more sophisticated …
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 …
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 …
activation reactions mediated by transition metal compounds and then to develop efficient …
Building a parent iridabenzene structure from acetylene and dichloromethane on an iridium center
Á Vivancos, M Paneque, ML Poveda… - Angewandte …, 2013 - Wiley Online Library
Metallabenzenes [1] are species which have attracted ample interest from the academic
community because their structures,[2] electronic properties,[3] and reactivity.[4] Despite …
community because their structures,[2] electronic properties,[3] and reactivity.[4] Despite …
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 …
transition metal complexes has been a topic of interest since the landmark work by Bergman …
Synthesis and Reactivity of Iridacycles Containing the TpMe2Ir Moiety
M Paneque, ML Poveda… - European Journal of …, 2011 - Wiley Online Library
Abstract The TpMe2Ir moiety has proven to easily promote the formal oxidative addition
reactions of unsaturated molecules, with or without concomitant formation of carbon–carbon …
reactions of unsaturated molecules, with or without concomitant formation of carbon–carbon …
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 …
reactions involving molecular, nano-sized and supported transition metal catalysts are …
New Approaches to Functionalizing Metal‐Coordinated N2
JG Andino, S Mazumder, K Pal, KG Caulton - … Chemie International Edition, 2013 - infona.pl
N 2, can do: Converting the refractory molecule N 2 into synthetic chemicals is
thermodynamically preferred when the derivatizing reactant is a “high‐energy molecule” …
thermodynamically preferred when the derivatizing reactant is a “high‐energy molecule” …
Reactivity Studies of Iridium Pyridylidenes [TpMe2Ir(C6H5)2(C(CH)3C(R)NH] (R=H, Me, Ph)
C Cristóbal, YA Hernández… - … A European Journal, 2013 - Wiley Online Library
The reactivity of a series of iridium pyridylidene complexes with the formula [TpMe2Ir
(C6H5) 2 (C (CH) 3C (R) NH](1 a–1 c) towards a variety of substrates, from small molecules …
(C6H5) 2 (C (CH) 3C (R) NH](1 a–1 c) towards a variety of substrates, from small molecules …