Computer-aided molecular design of solvents for accelerated reaction kinetics.
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C. Adjiman | H. Struebing | Zara Ganase | P. Karamertzanis | Eirini Siougkrou | P. Haycock | P. Piccione | A. Armstrong | A. Galindo
[1] N. Menschutkin. Über die Affinitätskoeffizienten der Alkylhaloide und der Amine , 1890 .
[2] H. Eyring. The Activated Complex in Chemical Reactions , 1935 .
[3] M. G. Evans,et al. Some applications of the transition state method to the calculation of reaction velocities, especially in solution , 1935 .
[4] S. Langer,et al. Mechanism of the Reaction of α-Haloketones with Weakley Basic Nucleophilic Reagents , 1952 .
[5] N. B. Chapman,et al. Advances in Linear Free Energy Relationships , 1972 .
[6] Aage Fredenslund,et al. Group‐contribution estimation of activity coefficients in nonideal liquid mixtures , 1975 .
[7] R. Reid,et al. The Properties of Gases and Liquids , 1977 .
[8] R. Taft,et al. The solvatochromic comparison method. 6. The .pi.* scale of solvent polarities , 1977 .
[9] Robert W. Taft,et al. THE SOLVATOCHROMIC COMPARISON METHOD. 6. THE Π* SCALE OF SOLVENT POLARITIES , 1977 .
[10] J. Songstad,et al. The reactivity of 2-bromo-1-phenylethanone (phenacyl bromide) toward nucleophilic species , 1978 .
[11] R. Taft,et al. Solvatochromic comparison method. 20. Linear solvation energy relationships. 12. The d.delta. term in the solvatochromic equations , 1981 .
[13] P. Barnard,et al. The Menschutkin reaction: A group experiment in a kinetic study , 1981 .
[14] R. Laird,et al. The mechanism of alkylation reactions. Part 1. The effect of substituents on the reaction of phenacyl bromide with pyridine in methanol , 1982 .
[15] Michael H. Abraham,et al. Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, .pi.*, .alpha., and .beta., and some methods for simplifying the generalized solvatochromic equation , 1983 .
[16] Michael H. Abraham,et al. LINEAR SOLVATION ENERGY RELATIONSHIPS. 23. A COMPREHENSIVE COLLECTION OF THE SOLVATOCHROMIC PARAMETERS, Π*, α, AND β, AND SOME METHODS FOR SIMPLIFYING THE GENERALIZED SOLVATOCHROMIC EQUATION , 1984 .
[17] Michael H. Abraham,et al. Solubility properties in polymers and biological media. 4. Correlation of octanol/water partition coefficients with solvatochromic parameters , 1984 .
[18] Michael H. Abraham,et al. Linear solvation energy relations , 1985 .
[19] Jean-François Gal,et al. Linear Solvation Energy Relationships. Part 32. , 1986 .
[20] Michael H. Abraham,et al. Linear solvation energy relationships. Part 38. An analysis of the use of solvent parameters in the correlation of rate constants, with special reference to the solvolysis of t-butyl chloride , 1987 .
[21] R. A. McGill,et al. Solubility properties in polymers and biological media. II. A new method for the characterisation of the adsorption of gases and vapours on solids. , 1987, Journal of chromatography.
[22] Michael H. Abraham,et al. Linear solvation energy relationships. Part 37. An analysis of contributions of dipolarity–polarisability, nucleophilic assistance, electrophilic assistance, and cavity terms to solvent effects on t-butyl halide solvolysis rates , 1987 .
[23] C. Reichardt. Solvents and Solvent Effects in Organic Chemistry , 1988 .
[24] R. Carlson,et al. Design and optimization in organic synthesis , 1991 .
[25] Rakesh Govind,et al. Application of the group contribution method for predicting the toxicity of organic chemicals , 1992 .
[26] M. Abraham. Application of solvation equations to chemical and biochemical processes , 1993 .
[27] Michael H. Abraham,et al. Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes , 2010 .
[28] Donald G. Truhlar,et al. The interface of electronic structure and dynamics for reactions in solution , 1998 .
[29] Kenneth B. Wiberg,et al. Solvent Effects on Methyl Transfer Reactions. 1. The Menshutkin Reaction , 1999 .
[30] Jorge A. Marrero,et al. Group-contribution based estimation of pure component properties , 2001 .
[31] Claire S. Adjiman,et al. Optimal Solvent Design for Batch Separation Based on Economic Performance , 2003 .
[32] R. Carlson. Designs for explorative experiments in organic synthetic chemistry , 2004 .
[33] Leonidas Constantinou,et al. A Group-Contribution Method for Predicting Pure Component Properties of Biochemical and Safety Interest , 2004 .
[34] Claire S. Adjiman,et al. Pure component properties from group contribution: Hydrogen-bond basicity, hydrogen-bond acidity, Hildebrand solubility parameter, macroscopic surface tension, dipole moment, refractive index and dielectric constant , 2005 .
[35] Rafiqul Gani,et al. Method for selection of solvents for promotion of organic reactions , 2005, Comput. Chem. Eng..
[36] Claire S. Adjiman,et al. Solvent Design Using a Quantum Mechanical Continuum Solvation Model , 2006 .
[37] L. Achenie,et al. A theoretical study of solvent effects on Kolbe–Schmitt reaction kinetics , 2006 .
[38] Claire S. Adjiman,et al. Design of solvents for optimal reaction rate constants , 2007 .
[39] Efstratios N. Pistikopoulos,et al. Computer-Aided Solvent Design for Reactions: Maximizing Product Formation , 2008 .
[40] Donald G Truhlar,et al. VBSM: a solvation model based on valence bond theory. , 2008, The journal of physical chemistry. A.
[41] T. Welton,et al. A rationalization of the solvent effect on the Diels-Alder reaction in ionic liquids using multiparameter linear solvation energy relationships. , 2008, Organic & biomolecular chemistry.
[42] Rafiqul Gani,et al. Solvents in organic synthesis: Replacement and multi-step reaction systems , 2008, Comput. Chem. Eng..
[43] 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.
[44] Brooks E. Maki,et al. Impact of solvent polarity on N-heterocyclic carbene-catalyzed beta-protonations of homoenolate equivalents. , 2009, Organic letters.
[45] Predicting Solvation Energies for Kinetic Modeling , 2010 .
[46] William L Jorgensen,et al. Exploring solvent effects upon the Menshutkin reaction using a polarizable force field. , 2010, The journal of physical chemistry. B.
[47] H. Noorman,et al. Key Green Engineering Research Areas for Sustainable Manufacturing: A Perspective from Pharmaceutical and Fine Chemicals Manufacturers , 2011 .
[48] M. Stei,et al. Single solvent molecules can affect the dynamics of substitution reactions. , 2012, Nature chemistry.