Benchmark study of density functionals for the insertions of olefin and polar monomers catalyzed by α–diimine palladium complexes
暂无分享,去创建一个
Yi Luo | Jimin Yang | Gen Luo | Ce Liang
[1] Gen Luo,et al. Diphosphazane-monoxide and Phosphine-sulfonate Palladium Catalyzed Ethylene Copolymerization with Polar Monomers: A Computational Study , 2019, Organometallics.
[2] Wei Zhang,et al. Electron-Rich Metal Cations Enable Synthesis of High Molecular Weight, Linear Functional Polyethylenes. , 2018, Journal of the American Chemical Society.
[3] L. Cavallo,et al. Mechanism of Insertion Polymerization of Allyl Ethers , 2018, Macromolecules.
[4] Changle Chen. Designing catalysts for olefin polymerization and copolymerization: beyond electronic and steric tuning , 2018, Nature Reviews Chemistry.
[5] Andreas Hansen,et al. Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions. , 2018, Journal of chemical theory and computation.
[6] Changle Chen,et al. A Versatile Ligand Platform for Palladium- and Nickel-Catalyzed Ethylene Copolymerization with Polar Monomers. , 2018, Angewandte Chemie.
[7] Minoru Kobayashi,et al. Methylene-Bridged Bisphosphine Monoxide Ligands for Palladium-Catalyzed Copolymerization of Ethylene and Polar Monomers. , 2018, ACS macro letters.
[8] T. Shiono,et al. Highly Robust Nickel Catalysts Containing Anilinonaphthoquinone Ligand for Copolymerization of Ethylene and Polar Monomers , 2017 .
[9] G. Frenking,et al. The trans Effect in Palladium Phosphine Sulfonate Complexes. , 2017, The journal of physical chemistry. A.
[10] Yi Luo,et al. A Second-Coordination-Sphere Strategy to Modulate Nickel- and Palladium-Catalyzed Olefin Polymerization and Copolymerization. , 2017, Angewandte Chemie.
[11] Y. Oishi,et al. Nickel Catalyzed Copolymerization of Ethylene and Alkyl Acrylates. , 2017, Journal of the American Chemical Society.
[12] K. Morokuma,et al. Elucidating the Key Role of Phosphine−Sulfonate Ligands in Palladium-Catalyzed Ethylene Polymerization: Effect of Ligand Structure on the Molecular Weight and Linearity of Polyethylene , 2016 .
[13] Changle Chen,et al. Ethylene Polymerization and Copolymerization with Polar Monomers by Cationic Phosphine Phosphonic Amide Palladium Complexes , 2015 .
[14] K. Nozaki,et al. Copolymerization of Propylene and Polar Monomers Using Pd/IzQO Catalysts. , 2015, Journal of the American Chemical Society.
[15] L. Haspeslagh,et al. Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes , 2015 .
[16] Ayusman Sen,et al. Ortho-phosphinobenzenesulfonate: a superb ligand for palladium-catalyzed coordination-insertion copolymerization of polar vinyl monomers. , 2013, Accounts of chemical research.
[17] K. Nozaki,et al. Synthesis of functional polyolefins using cationic bisphosphine monoxide-palladium complexes. , 2012, Journal of the American Chemical Society.
[18] V. Van Speybroeck,et al. Scope and mechanism of the (4+3) cycloaddition reaction of furfuryl cations. , 2011, Angewandte Chemie.
[19] Sebastian Schenker,et al. Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions. , 2011, Journal of chemical theory and computation.
[20] Stefan Grimme,et al. Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..
[21] K. Morokuma,et al. Why did incorporation of acrylonitrile to a linear polyethylene become possible? Comparison of phosphine-sulfonate ligand with diphosphine and imine-phenolate ligands in the Pd-catalyzed ethylene/acrylonitrile copolymerization. , 2010, Journal of the American Chemical Society.
[22] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[23] G. Schreckenbach,et al. Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions. , 2010, Journal of chemical theory and computation.
[24] K. Nozaki,et al. Coordination-insertion copolymerization of fundamental polar monomers. , 2009, Chemical reviews.
[25] C. Cramer,et al. 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. , 2009, The journal of physical chemistry. B.
[26] M. Head‐Gordon,et al. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. , 2008, Physical chemistry chemical physics : PCCP.
[27] M. Head‐Gordon,et al. Systematic optimization of long-range corrected hybrid density functionals. , 2008, The Journal of chemical physics.
[28] D. Truhlar,et al. 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 , 2008 .
[29] G. Scuseria,et al. Assessment of a long-range corrected hybrid functional. , 2006, The Journal of chemical physics.
[30] Artur F Izmaylov,et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals. , 2006, The Journal of chemical physics.
[31] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[32] Donald G Truhlar,et al. Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states. , 2006, The journal of physical chemistry. A.
[33] D. Truhlar,et al. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. , 2006, The Journal of chemical physics.
[34] G. Scuseria,et al. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. , 2006, The Journal of chemical physics.
[35] Donald G Truhlar,et al. Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. , 2006, The journal of physical chemistry. A.
[36] Donald G Truhlar,et al. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. , 2006, Journal of chemical theory and computation.
[37] Amir Karton,et al. Benchmark study of DFT functionals for late-transition-metal reactions. , 2006, The journal of physical chemistry. A.
[38] S. Grimme. Semiempirical hybrid density functional with perturbative second-order correlation. , 2006, The Journal of chemical physics.
[39] Yan Zhao,et al. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. , 2005, The Journal of chemical physics.
[40] K. Kirchner,et al. Synthesis and Reactivity of Palladium and Nickel β-Diimine Complexes: Application as Catalysts for Heck, Suzuki, and Hiyama Coupling Reactions† , 2005 .
[41] Gustavo E Scuseria,et al. Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. , 2004, The Journal of chemical physics.
[42] Jan M. L. Martin,et al. Development of density functionals for thermochemical kinetics. , 2004, The Journal of chemical physics.
[43] G. Scuseria,et al. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes , 2003 .
[44] G. Scuseria,et al. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. , 2003, Physical review letters.
[45] Giovanni Scalmani,et al. Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model , 2003, J. Comput. Chem..
[46] Ayusman Sen,et al. Diametrically opposite trends in alkene insertion in late and early transition metal compounds: relevance to transition-metal-catalyzed polymerization of polar vinyl monomers. , 2002, Journal of the American Chemical Society.
[47] A. Daniel Boese,et al. New exchange-correlation density functionals: The role of the kinetic-energy density , 2002 .
[48] R. van Ginkel,et al. Palladium catalysed copolymerisation of ethene with alkylacrylates: polar comonomer built into the linear polymer chain. , 2002, Chemical communications.
[49] D. Tozer,et al. Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials , 2001 .
[50] N. Handy,et al. Dynamic correlation , 2001 .
[51] A. Daniel Boese,et al. A new parametrization of exchange–correlation generalized gradient approximation functionals , 2001 .
[52] T. Ziegler,et al. DFT Studies on the Copolymerization of α-Olefins with Polar Monomers: Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and Grubbs Ligands , 2001 .
[53] Michiel Sprik,et al. New generalized gradient approximation functionals , 2000 .
[54] V. Barone,et al. Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .
[55] Fred A. Hamprecht,et al. Development and assessment of new exchange-correlation functionals , 1998 .
[56] Axel D. Becke,et al. Optimized density functionals from the extended G2 test set , 1998 .
[57] Vincenzo Barone,et al. Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models , 1998 .
[58] Vincenzo Barone,et al. Toward reliable adiabatic connection models free from adjustable parameters , 1997 .
[59] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[60] Axel D. Becke,et al. Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing , 1996 .
[61] S. Mecking,et al. Copolymerization of Ethylene and Propylene with Functionalized Vinyl Monomers by Palladium(II) Catalysts , 1996 .
[62] Maurice Brookhart,et al. New Pd(II)- and Ni(II)-Based Catalysts for Polymerization of Ethylene and .alpha.-Olefins , 1995 .
[63] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .
[64] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[65] A. Becke. A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .
[66] Jackson,et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.
[67] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[68] H. Stoll,et al. Energy-adjustedab initio pseudopotentials for the second and third row transition elements , 1990 .
[69] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[70] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[71] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[72] W. Goddard,et al. From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. , 2004, Proceedings of the National Academy of Sciences of the United States of America.
[73] W. R. Wadt,et al. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals , 1985 .