Demystifying Solvent Effects on Diels–Alder Reactions in Pure and Mixed Solvents: A Combined Electronic DFT and QM/MM Study
暂无分享,去创建一个
[1] Cuiping Li,et al. Efficient and Reversible Capture of CO2 in CO2-Binding Organic Liquids Formed by 1,1,3,3-Tetramethylguanidine and Glycerol Derivatives , 2023, ACS Sustainable Chemistry & Engineering.
[2] Runnan Yu,et al. Triphenylamine-Derived Solid-State Emissive Carbon Dots for Multicolor High-Efficiency Electroluminescent Light-Emitting Diodes. , 2023, Angewandte Chemie.
[3] H. Qian,et al. Pd/Xu-Phos-catalyzed asymmetric elimination of fully substituted enol triflates into axially chiral trisubstituted allenes , 2023, Science advances.
[4] Lin-wang Wang,et al. Ion Solvation Free Energy Calculation Based on Ab Initio Molecular Dynamics Using a Hybrid Solvent Model. , 2022, Journal of chemical theory and computation.
[5] T. Lu,et al. Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems , 2021, J. Comput. Chem..
[6] Junhang Dong,et al. Determining Dielectric Constants for Complex Solvent Mixtures by Microwave Sensing and Model Prediction. , 2021, The journal of physical chemistry. A.
[7] B. Hartke,et al. Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model , 2021, Nature Communications.
[8] T. Hoye,et al. Hexadehydro-Diels-Alder Reaction: Benzyne Generation via Cycloisomerization of Tethered Triynes. , 2021, Chemical reviews.
[9] G. Cisneros,et al. Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials , 2021, Wiley interdisciplinary reviews. Computational molecular science.
[10] M. Brehm,et al. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence , 2020, Molecules.
[11] Alex M. Maldonado,et al. First-principles modeling of chemistry in mixed solvents: Where to go from here? , 2020, The Journal of chemical physics.
[12] Z. Tong,et al. Solvent Effects on the Symmetric and Asymmetric SN2 Reactions in Acetonitrile Solution: A Reaction Density Functional Theory Study. , 2020, The journal of physical chemistry. B.
[13] Shuangliang Zhao,et al. Solvent effects on a derivative of 1,3,4-oxadiazole tautomerization reaction in water: A reaction density functional theory study , 2020 .
[14] M. Bühl,et al. Ab Initio Molecular Dynamics Investigation of Beryllium Complexes. , 2020, Inorganic chemistry.
[15] O. Acevedo,et al. Accurate Diels-Alder Energies and Endo Selectivity in Ionic Liquids Using the OPLS-VSIL Force Field , 2020, International journal of molecular sciences.
[16] P. Anastas,et al. Designing for a green chemistry future , 2020, Science.
[17] G. Huber,et al. Effect of Mixed-Solvent Environments on the Selectivity of Acid-Catalyzed Dehydration Reactions , 2020 .
[18] Ali Hussain Motagamwala,et al. Enhanced Furfural Yields from Xylose Dehydration in the γ-Valerolactone/Water Solvent System at Elevated Temperatures. , 2018, ChemSusChem.
[19] J. Dumesic,et al. Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds , 2018, Nature Catalysis.
[20] Yufang Liu,et al. Effects of solvent polarity and hydrogen bonding on coumarin 500 , 2016 .
[21] F. Shi,et al. Catalytic asymmetric inverse-electron-demand oxa-Diels-Alder reaction of in situ generated ortho-quinone methides with 3-methyl-2-vinylindoles. , 2015, Angewandte Chemie.
[22] T. A. Nijhuis,et al. Direct Synthesis of Hydrogen Peroxide over Au‐Pd Catalyst—The Effect of Co‐Solvent Addition , 2015 .
[23] Y. Shibuta,et al. Ab Initio Molecular Dynamics Simulation of Ethylene Reaction on Nickel (111) Surface , 2015 .
[24] S. Aoyagi,et al. Kinetic study of the Diels-Alder reaction of Li⁺@C₆₀ with cyclohexadiene: greatly increased reaction rate by encapsulated Li⁺. , 2014, Journal of the American Chemical Society.
[25] Xin Yang,et al. Medium effects on the 1,3-dipolar cycloaddition of pyridazinium dicyanomethanide with ethyl vinyl ketone in pure and mixed solvents from QM/MM simulations. , 2014, The Journal of organic chemistry.
[26] S. Manzetti,et al. Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms , 2014, Structural Chemistry.
[27] C. Adjiman,et al. Computer-aided molecular design of solvents for accelerated reaction kinetics. , 2013, Nature chemistry.
[28] Tian Lu,et al. Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm. , 2012, Journal of molecular graphics & modelling.
[29] Tian Lu,et al. Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..
[30] S. Senior,et al. Effect of acetonitrile–water mixtures on the reaction of dinitrochlorobenzene and dinitrochlorobenzotrifluoride with hydroxide ion , 2010 .
[31] Julia Contreras-García,et al. Revealing noncovalent interactions. , 2010, Journal of the American Chemical Society.
[32] W. L. Jorgensen,et al. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions. , 2010, Accounts of chemical research.
[33] Shigeyoshi Sakaki,et al. A theoretical analysis of a Diels-Alder reaction in ionic liquids. , 2009, The journal of physical chemistry. B.
[34] R. J. Sengwa,et al. Dielectric behaviour and hydrogen bond molecular interaction study of formamide-dipolar solvents binary mixtures , 2009 .
[35] R. Raghunathan,et al. Indium chloride catalyzed intramolecular cyclization of N-aryl imines: synthesis of pyrrolo[2,3-d]pyrimidine annulated tetrahydroquinoline derivatives , 2008 .
[36] W. L. Jorgensen,et al. Understanding Rate Accelerations for Diels-Alder Reactions in Solution Using Enhanced QM/MM Methodology. , 2007, Journal of chemical theory and computation.
[37] William L Jorgensen,et al. Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations. , 2007, Journal of chemical theory and computation.
[38] Julian Tirado-Rives,et al. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO , 2005, J. Comput. Chem..
[39] F. Weigend,et al. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.
[40] William L Jorgensen,et al. Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations. , 2005, Journal of the American Chemical Society.
[41] M. Finn,et al. "On water": unique reactivity of organic compounds in aqueous suspension. , 2005, Angewandte Chemie.
[42] S. Itsuno. Chiral polymer synthesis by means of repeated asymmetric reaction , 2005 .
[43] William L Jorgensen,et al. Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations. , 2004, Organic letters.
[44] William L Jorgensen,et al. Steric retardation of SN2 reactions in the gas phase and solution. , 2004, Journal of the American Chemical Society.
[45] Hak-Kim Chan,et al. A simple relationship between dielectric constant of mixed solvents with solvent composition and temperature. , 2004, International journal of pharmaceutics.
[46] William L. Jorgensen,et al. QM/MM Simulations for Diels−Alder Reactions in Water: Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effect† , 2002 .
[47] W. L. Jorgensen,et al. Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from the Gas Phase to Solution , 2000 .
[48] F. Hirata,et al. Solvent Effects on a Diels−Alder Reaction in Supercritical Water: RISM-SCF Study , 2000 .
[49] William L. Jorgensen,et al. OPLS ALL-ATOM MODEL FOR AMINES : RESOLUTION OF THE AMINE HYDRATION PROBLEM , 1999 .
[50] William L. Jorgensen,et al. A Quantum Mechanical and Molecular Mechanical Method Based on CM1A Charges: Applications to Solvent Effects on Organic Equilibria and Reactions , 1998 .
[51] W. L. Jorgensen,et al. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids , 1996 .
[52] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[53] J. Murray,et al. Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF) , 1994 .
[54] W. L. Jorgensen,et al. Ab initio study of Diels-Alder reactions of cyclopentadiene with ethylene, isoprene, cyclopentadiene, acrylonitrile, and methyl vinyl ketone , 1993 .
[55] Cheng Chang,et al. Properties of atoms in molecules: atomic volumes , 1987 .
[56] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .
[57] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[58] Peter Politzer,et al. Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems" , 2013 .