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Title: Reductive functionalization of 3d metal–methyl complexes: The greater importance of ligand than metal

Journal Article · · Computational and Theoretical Chemistry

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
1251804
Journal Information:
Computational and Theoretical Chemistry, Journal Name: Computational and Theoretical Chemistry Vol. 1069 Journal Issue: C; ISSN 2210-271X
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English
Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

References (21)

A Mechanistic Change Results in 100 Times Faster CH Functionalization for Ethane versus Methane by a Homogeneous Pt Catalyst journal June 2014
Theoretical Study of Reductive Functionalization of Methyl Ligands of Group 9 Complexes Supported by Two Bipyridyl Ligands: A Key Step in Catalytic Hydrocarbon Functionalization journal April 2014
The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations journal May 2012
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Platinum Catalysts for the High-Yield Oxidation of Methane to a Methanol Derivative journal April 1998
Trend for Thermoelectric Materials and Their Earth Abundance journal December 2011
Computational study of the highly efficient conversion of methane to methanol with mercury (II) catalysts journal April 1995
Impact of d-Orbital Occupation on Metal–Carbon Bond Functionalization journal June 2014
A Mercury-Catalyzed, High-Yield System for the Oxidation of Methane to Methanol journal January 1993
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
The influence of polarization functions on molecular orbital hydrogenation energies journal January 1973
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements journal October 1982
Reductive functionalization of a rhodium(iii)–methyl bond by electronic modification of the supporting ligand journal January 2014
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal November 1994
Reductive Functionalization of a Rhodium(III)–Methyl Bond in Acidic Media: Key Step in the Electrophilic Functionalization of Methane journal November 2014
The Cambridge Structural Database in Retrospect and Prospect journal January 2014
Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato Polymerization Catalysts journal November 2012
6-31G * basis set for atoms K through Zn journal July 1998
Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters journal March 2014