4.7 Article

Multiwavelets applied to metal-ligand interactions: Energies free from basis set errors

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Rhodium Complexes in P-C Bond Formation: Key Role of a Hydrido Ligand

Victor Varela-Izquierdo et al.

Summary: Olefin hydrophosphanation is an atom-economical synthesis route involving the formation of P-C and H-C bonds. Complexes containing both hydrido and phosphanido functionalities are crucial for the development of efficient catalysts. The key role of the hydride ligand in facilitating hydrogen transfer reactions has been demonstrated through experimental results and theoretical calculations.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Enantioselective Alkylamination of Unactivated Alkenes under Copper Catalysis

Zibo Bai et al.

Summary: An enantioselective addition reaction of various alkyl groups to unactivated internal alkenes under Cu catalysis has been developed, leading to high yields of β-lactams featuring two contiguous stereocenters with excellent enantioselectivity. Mechanistic studies suggest that a nucleophilic addition of the alkyl radical to Cu-II-coordinated alkene is the enantio-determining step.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Copper-Catalyzed Enantiotopic-Group-Selective Allylation of gem-Diborylalkanes

Minjae Kim et al.

Summary: A copper-catalyzed enatiotopic-group-selective allylation of gem-diborylalkanes with allyl bromides was reported in this study. The combination of copper(I) bromide and H-8-BINOL derived phosphoramidite ligand proved to be the most effective catalytic system, providing various enantioenriched homoallylic boronate esters under mild conditions. Experimental and theoretical studies elucidated the reaction mechanism and revealed the enatiotopic-group-selective trans-metalation of gem-diborylalkanes with chiral copper complex.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Cyclic (Alkyl)(amino)carbene Ligand-Promoted Nitro Deoxygenative Hydroboration with Chromium Catalysis: Scope, Mechanism, and Applications

Lixing Zhao et al.

Summary: This study reports a chromium-catalyzed nitro deoxygenative hydroboration promoted by a CAAC ligand, providing a cost-effective strategy for the synthesis of various amines and highlighting its potential applications in medicinal chemistry.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Direct Observation of the Microscopic Reverse of the Ubiquitous Concerted Metalation Deprotonation Step in C-H Bond Activation Catalysis

L. Anders Hammarback et al.

Summary: This paper discusses an experimental strategy to observe the microscopic reverse of the key C-H bond activation step, providing direct experimental evidence for computationally predicted reaction pathways. The power of this approach in probing mechanistic pathways in transition-metal-catalyzed reactions is demonstrated through experiments performed in toluene solution.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Selecting Double Bond Positions with a Single Cation-Responsive Iridium Olefin Isomerization Catalyst

Andrew M. Camp et al.

Summary: This study successfully achieved the selective production of different internal alkene isomers using a single cation-responsive iridium catalyst, demonstrating exceptional regioselectivity and stereoselectivity under salt-free conditions. The development of new iridium pincer-crown ether catalysts played a key role in achieving cation-controlled selectivity, providing insights for catalyst development strategies based on noncovalent modifications.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Multidisciplinary

Ligand Conformational Flexibility Enables Enantioselective Tertiary C-B Bond Formation in the Phosphonate-Directed Catalytic Asymmetric Alkene Hydroboration

Huiling Shao et al.

Summary: The use of conformationally flexible TADDOL-derived ligands in Rh-catalyzed asymmetric hydroboration reactions was found to enhance reactivity and selectivity by promoting asymmetric construction of the carbon center and controlling ligand-substrate interactions in different elementary steps. The flexibility of the ligand backbone allowed for distinct steric environments that facilitated the favorable reaction pathways.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Inorganic & Nuclear

Selective Oxidation of H2 and CO by Nilr Catalyst in Aqueous Solution: A DFT Mechanistic Study

Miho Isegawa et al.

INORGANIC CHEMISTRY (2020)

Article Chemistry, Inorganic & Nuclear

Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

Cristina Maquilon et al.

ORGANOMETALLICS (2020)

Article Chemistry, Inorganic & Nuclear

Computational Overview of a Pd-Catalyzed Olefin Bis-alkoxycarbonylation Process

Carlo Mealli et al.

ORGANOMETALLICS (2020)

Review Chemistry, Multidisciplinary

Mechanisms of Nickel-Catalyzed Coupling Reactions and Applications in Alkene Functionalization

Justin Diccianni et al.

ACCOUNTS OF CHEMICAL RESEARCH (2020)

Article Chemistry, Multidisciplinary

H2 Evolution from a Thiolate-Bound Ni(III) Hydride

Nina X. Gu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Multidisciplinary

Platinum-Triggered Bond-Cleavage of Pentynoyl Amide and N-Propargyl Handles for Drug-Activation

Bruno L. Oliveira et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species

Anders Brakestad et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Inorganic & Nuclear

Catalytic C(sp2)-H Amination Reactions Using Dinickel Imides

Ian G. Powers et al.

ORGANOMETALLICS (2020)

Article Chemistry, Inorganic & Nuclear

Comparative Mechanistic Study on the [Au(NHC)]+-Catalyzed Hydration of Alkynes, Alkenes, and Allenes

Giuseppe Sciortino et al.

ORGANOMETALLICS (2020)

Article Chemistry, Inorganic & Nuclear

Aluminum Complexes with Redox-Active Formazanate Ligand: Synthesis, Characterization, and Reduction Chemistry

Ranajit Mondol et al.

INORGANIC CHEMISTRY (2019)

Article Biochemistry & Molecular Biology

On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error

Angel Vidal Vidal et al.

MOLECULES (2019)

Article Chemistry, Inorganic & Nuclear

Cobalt and Nickel Compounds with Pentadienyl and Edge-Bridged Pentadienyl Ligands: Revisited

Matthias Reiners et al.

ORGANOMETALLICS (2019)

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Physical

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

Tamara Husch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

Sebastian Dohm et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Inorganic & Nuclear

Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

Ho Ryu et al.

ORGANOMETALLICS (2018)

Article Chemistry, Physical

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

Yuri A. Aoto et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

The Elephant in the Room of Density Functional Theory Calculations

Stig Rune Jensen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Chemistry, Physical

Importance of the ligand basis set in ab initio thermochemical calculations of transition metal species

Cesar Plascencia et al.

CHEMICAL PHYSICS LETTERS (2017)

Article Chemistry, Physical

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions

Lori A. Burns et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

Thomas Weymuth et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

Brina Brauer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Inorganic & Nuclear

Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study

Nicolas Sieffert et al.

INORGANIC CHEMISTRY (2009)

Article Chemistry, Physical

Metal-Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT

Yury Minenkov et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Mathematics, Applied

Fast adaptive algorithms in the non-standard form for multidimensional problems

Gregory Beylkin et al.

APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS (2008)

Article Mathematics, Applied

Multiresolution separated representations of singular and weakly singular operators

Gregory Beylkin et al.

APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS (2007)

Article Chemistry, Physical

Benchmark study of DFT functionals for late-transition-metal reactions

MM Quintal et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Multidisciplinary

Krylov subspace accelerated inexact Newton method for linear and nonlinear equations

RJ Harrison

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Polarization consistent basis sets. V. The elements Si-Cl

F Jensen et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Multiresolution quantum chemistry: Basic theory and initial applications

RJ Harrison et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange

T Yanai et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Polarization consistent basis sets. III. The importance of diffuse functions

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Computer Science, Interdisciplinary Applications

Adaptive solution of partial differential equations in multiwavelet bases

B Alpert et al.

JOURNAL OF COMPUTATIONAL PHYSICS (2002)

Article Chemistry, Physical

Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Polarization consistent basis sets: Principles

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2001)