A theoretical perspective of the agostic effect in early transition metal compounds

X Lin, W Wu, Y Mo - Coordination Chemistry Reviews, 2020 - Elsevier
Agostic interaction refers to the bonding between a coordinatively unsaturated metal atom
and its ligand, and is characterized by the drawing of the ligand towards the metal. The most …

Metallated porphyrinic metal− organic frameworks for CO2 conversion to HCOOH: A computational screening and mechanistic study

R Krishnan, K Yang, K Hashem, J Jiang - Molecular Catalysis, 2022 - Elsevier
Catalytic CO 2 conversion is a promising and increasingly needed strategy to reduce carbon
footprint, stockpile renewable energy in the form of fuels and high value-added chemicals. In …

The Janus face of high trans-effect carbenes in olefin metathesis: gateway to both productivity and decomposition

G Occhipinti, DL Nascimento, M Foscato, DE Fogg… - Chemical …, 2022 - pubs.rsc.org
Ruthenium–cyclic (alkyl)(amino) carbene (CAAC) catalysts, used at ppm levels, can enable
dramatically higher productivities in olefin metathesis than their N-heterocyclic carbene …

Structure and Isotope Effects of the β‐H Agostic (α‐Diimine) Nickel Cation as a Polymerization Intermediate

H Xu, PB White, C Hu, T Diao - … Chemie International Edition, 2017 - Wiley Online Library
Single‐crystal X‐ray characterization of cationic (α‐diimine) Ni‐ethyl and isopropyl β‐
agostic complexes, which are key intermediates in olefin polymerization and …

A noncovalent interaction insight onto the concerted metallation deprotonation mechanism

Y Cornaton, JP Djukic - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The CMD/AMLA mechanisms of cyclopalladation and the parent fictitious but challenging
cyclonickelation of N, N-dimethylbenzylamine have been investigated by joint DFT-D and …

Structural characterization of β-agostic bonds in Pd-catalyzed polymerization

H Xu, CT Hu, X Wang, T Diao - Organometallics, 2017 - ACS Publications
β-agostic Pd complexes are critical intermediates in catalytic reactions, such as olefin
polymerization and Heck reactions. Pd β-agostic complexes, however, have eluded …

Computational design of metal hydrides on a defective metal–organic framework HKUST-1 for ethylene dimerization

K Hashem, R Krishnan, K Yang, BA Anjali… - Physical Chemistry …, 2024 - pubs.rsc.org
Catalytic ethylene dimerization to 1-butene is a crucial reaction in the chemical industry, as 1-
butene is used for the production of most common plastics (eg, polyethylene). With well …

[HTML][HTML] Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η3-CCH Agostic Rhodium Complexes Preceding the C–C and C–H Bond …

I Efremenko - Molecules, 2024 - mdpi.com
In our recent work, we revisited C–H and C–C bond activation in rhodium (I) complexes of
pincer ligands PCP, PCN, PCO, POCOP, and SCS. Our findings indicated that an η3 …

Zirconium and hafnium complexes with cycloheptane-or cyclononane-fused [OSSO]-type bis (phenolato) ligands: Synthesis, structure, and highly active 1-hexene …

A Ishii, K Ikuma, N Nakata, K Nakamura… - …, 2017 - ACS Publications
Zirconium and hafnium complexes bearing cycloheptane-or cyclononane-fused [OSSO]-type
bis (phenolato) ligands ([C7] and [C9], respectively) were prepared and subjected to the …

Quantum Crystallography and Complementary Bonding Analysis of Agostic Interactions in Titanium Amides

LA Malaspina, N Frerichs, C Adler… - Helvetica Chimica …, 2023 - Wiley Online Library
Agostic interactions involving titanium are textbook examples for C− H bond activation.
Therefore, it is surprising that there is no study in the literature in which the hydrogen atom in …