skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structures, relative energies, and ligand dissociation energies of iridium carbonyl phosphine clusters

Journal Article · · Computational and Theoretical Chemistry

Sponsoring Organization:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
Grant/Contract Number:
SC0005822
OSTI ID:
1251811
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: 2 works
Citation information provided by
Web of Science

References (83)

Iridium-catalyzed enantioselective Pauson–Khand-type reaction of 1,6-enynes journal October 2005
Generalized Gradient Approximation Made Simple journal October 1996
Crystal structure of tetrairidium dodecacarbonyl, Ir4(CO)12. An unpleasant case of disorder journal December 1978
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Designing Catalysts for Functionalization of Unactivated C–H Bonds Based on the CH Activation Reaction journal January 2012
Catalytic hydrogenation of carbon monoxide with dodecacarbonyltetrairidium and aluminum chloride journal August 1981
Iridium atom chemistry: a reappraisal of the matrix synthesis of diiridium octacarbonyl, Ir2(CO)8 journal October 1979
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
A Rapid and Efficient Synthesis of Quinone Derivatives: Ru(II)- or Ir(I)-Catalyzed Hydrogen Peroxide Oxidation of Phenols and Methoxyarenes journal March 2005
Coupled cluster theory for high spin, open shell reference wave functions journal October 1993
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Structure of Ir4(CO)12 from its vibrational spectrum journal January 1969
Kinetics and Mechanism of Iridium-Catalyzed Dehydrogenation of Primary Amines to Nitriles journal April 2008
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Bond Dissociation Energies in Second-Row Compounds journal April 2008
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
A Solution to the Structural Dilemma of Co 4 (CO) 12 Based on Valence Tautomerism and Steric Nonrigidity journal June 1966
Dehydrogenation of secondary amines to imines catalyzed by an iridium PCP pincer complex: initial aliphatic or direct amino dehydrogenation? journal October 2002
Magic-angle spinning carbon-13 NMR spectroscopy of transition-metal carbonyl clusters journal February 1989
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Selective dehydrogenation of alcohols and diols catalyzed by a dihydrido iridium PCP pincer complex journal May 2001
586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes journal January 1953
Structural systematics: the role of P-A .sigma.* orbitals in metal-phosphorus .pi.-bonding in redox-related pairs of M-PA3 complexes (A = R, Ar, OR; R = alkyl) journal April 1990
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
Iridium complex-catalyzed [2+2+2] cycloaddition of α,ω-diynes with monoalkynes: a new and efficient catalyst for cyclotrimerization of alkynes journal April 2001
Iridium Complex-Catalyzed Enantioselective Intramolecular [4+2] Cycloaddition of Dieneynes journal January 2002
Synthesis using transition metal diatomic molecules. Dirhodium octacarbonyl and diiridium octacarbonyl journal October 1974
Carbene-Transition Metal Complexes Formed by Double CH Bond Activation journal May 2010
Molecular structure and crystal organization of neutral and ionic derivatives of [M 4 (CO) 12 ](M = Co, Rh or Ir) clusters and a bonding study by extended-Hückel calculations journal January 1995
Optimized density functionals from the extended G2 test set journal June 1998
Coupled-cluster theory in quantum chemistry journal February 2007
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) journal July 2004
β-Elimination-Immune PC carbene P Iridium Complexes via Double C–H Activation: Ligand–Metal Cooperation in Hydrogen Activation journal March 2012
Iridium-Catalyzed Oxidative Dimerization of Primary Alcohols to Esters Using 2-Butanone as an Oxidant journal January 2005
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint journal September 1988
Iridium compounds in catalysis journal September 1979
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
New tetrahedral cluster compounds of iridium. Synthesis of the anions [Ir4(CO)11X]− (X = Cl, Br, I, CN, SCN) and x-ray structure of [PPh4] [Ir4(CO)11Br] journal May 1978
Directed Homogeneous Hydrogenation[New Synthetic Methods(65)] journal March 1987
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories journal September 1994
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Bonding in metal–carbonyls: A comparison with experiment and calculations on adsorbed CO journal April 2006
Generalized gradient approximation for the exchange-correlation hole of a many-electron system journal December 1996
Direct evidence from carbon-13 nuclear magnetic resonance for intramolecular scrambling of carbonyl groups in a metal atom cluster carbonyl, tetrarhodium dodecacarbonyl journal August 1972
Homogeneous catalytic activation of C–N bonds. Alkyl exchange between tertiary amines journal January 1980
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt journal April 2009
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Prototype Supported Metal Cluster Catalysts: Ir4 and Ir6 journal October 2010
Polymer-bound phosphine-substituted tetrairidium carbonyl clusters: Catalysts for olefin hydrogenation journal March 1980
Direct synthesis of mono- and disubstituted phosphorus ligand derivatives of dodecacarbonyltetrairidium journal August 1976
Regioselective cyclotrimerization of phenylacetylenes to 1,2,4-triarylbenzenes catalyzed by iridium–diphosphine complexes journal January 2004
Solution Equilibria in Trialkyl-Phosphite Derivatives of [Ir 4 (CO) 12 ]. Crystal Structure of [Ir 4 (CO) 11 {P(OCH 2 ) 3 CEt}] journal December 1993
Natural hybrid orbitals journal September 1980
Labilization of carbon monoxide dissociation from metal clusters: an investigation of the substitution reactions of monosubstituted derivatives of tetrairidium, Ir4(CO)11L (L = PBu3, PPh3, AsPh3, and P(OPh)3) journal April 1982
Stabilization of coordinatively unsaturated Ir4 clusters with bulky ligands a comparative study of chemical and mechanical effects journal January 2012
Inhomogeneous Electron Gas journal November 1964
Rhodium and iridium atom chemistry: binary carbonyls of rhodium and iridium journal August 1979
Methane formation in the reaction of carbon monoxide and hydrogen in the presence of iridium and osmium clusters journal November 1981
Synthesis and structural characterization of the phosphido cluster [Ir 4 H(CO) 10 (µ-PPh 2 )] and its facile carbonyl substitution reactions with a series of phosphines and phosphites journal January 1993
First example of water-soluble transition-metal catalysts for Oppenauer-type oxidation of secondary alcohols journal January 2001
A crystallographic determination of the influence of the trans ligand on the bonding of triphenylphosphine. Crystal and molecular structures of Cr(CO)4(PPh3)L (L = PBu3, P(OMe)3, and P(OPh)3) journal May 1985
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Domino Coupling Relay Approach to Polycyclic Pyrrole-2-carboxylates journal August 2005
Dioxygen uptake and transfer by Co(III), Rh(III) and Ir(III) catecholate complexes journal August 1992
EXAFS/FT-IR characterization of tetra-iridium carbonyl clusters bound to tris-(hydroxymethyl)phosphine grafted silica surface catalytically active for propene oxidation to acetone journal June 1997
Structures and Stability of Ir n (CO) m journal August 2012
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Iridium-Catalyzed Asymmetric Ring-Opening of Azabicyclic Alkenes with Phenols journal March 2012
Intracluster ligand mobility. 4. Solution structures and dynamics of Ir4(CO)12-x(PPh2Me)x (x = 1-4) journal January 1977
Fluxional behaviour of [Ir4(CO)11H]− in solution journal July 1992
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients journal June 1993
Patterned metal polyhedra using calixarenes as organizational scaffolds: Ir4-based cluster assemblies journal January 2010
High-performance ring-opening catalysts based on iridium-containing zeolite Beta in the hydroconversion of decalin journal March 2013
Iridium-catalyzed enantioselective cycloisomerization of nitrogen-bridged 1,6-enynes to 3-azabicylo[4.1.0]heptenes journal September 2005
Chemoselective oxidation of 3,5-di-tert-butylcatechol by molecular oxygen. Catalysis by an iridium(III) catecholate through its dioxygen adduct journal April 1992
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals journal November 1997
Chemistry of tetrairidium carbonyl clusters. Part 1. Synthesis, chemical characterization, and nuclear magnetic resonance study of mono- and di-substituted phosphine derivatives. X-Ray crystal structure determination of the diaxial isomer of [Ir 4 (CO) 7 (µ-CO) 3 (Me 2 PCH 2 CH 2 PMe 2 )] journal January 1986
Iridium-Catalyzed Enantioselective Formal [4+2] Cycloaddition of Biphenylene and Alkynes for the Construction of Axial Chirality journal February 2008
Ligand effects on organometallic substitution reactions journal September 1983
Desymmetrization of meso-dienyne by asymmetric Pauson–Khand type reaction catalysts journal January 2004
Selective molecular recognition by nanoscale environments in a supported iridium cluster catalyst journal April 2014

Similar Records

Role of N-Heterocyclic Carbenes as Ligands in Iridium Carbonyl Clusters
Journal Article · Fri Jun 23 00:00:00 EDT 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1251811

Molecular models of site-isolated cobalt, rhodium, and iridium catalysts supported on zeolites: Ligand bond dissociation energies
Journal Article · Mon Sep 28 00:00:00 EDT 2015 · Computational and Theoretical Chemistry · OSTI ID:1251811

Size-dependent stability toward dissociation and ligand binding energies of phosphine-ligated gold cluster ions
Journal Article · Wed Jan 01 00:00:00 EST 2014 · Chemical Science, 5:3275-3286 · OSTI ID:1251811

Related Subjects