-
2
-
-
69449101628
-
Ímpact of solvent polarity on N-heterocyclic carbene-catalyzed b-protonations of homoenolate equivalents
-
Maki, B. E., Patterson, E. V., Cramer, C. J. & Scheidt, K. A. Ímpact of solvent polarity on N-heterocyclic carbene-catalyzed b-protonations of homoenolate equivalents. Org. Lett. 11, 3942-3945 (2009).
-
(2009)
Org. Lett.
, vol.11
, pp. 3942-3945
-
-
Maki, B.E.1
Patterson, E.V.2
Cramer, C.J.3
Scheidt, K.A.4
-
3
-
-
4444355613
-
Designs for explorative experiments in organic synthetic chemistry
-
Carlson, R. Designs for explorative experiments in organic synthetic chemistry. Chemom. Íntell. Lab. Syst. 73, 151-166 (2004).
-
(2004)
Chemom. Íntell. Lab. Syst.
, vol.73
, pp. 151-166
-
-
Carlson, R.1
-
4
-
-
18844409149
-
Method for selection of solvents for promotion of organic reactions
-
Gani, R., Jiménez-González, C. & Constable, D. J. C. Method for selection of solvents for promotion of organic reactions. Comput. Chem. Eng. 29, 1661-1676 (2005).
-
(2005)
Comput. Chem. Eng.
, vol.29
, pp. 1661-1676
-
-
Gani, R.1
Jiménez-González, C.2
Constable, D.J.C.3
-
5
-
-
84862839532
-
Single solvent molecules can affect the dynamics of substitution reactions
-
Otto, R. et al. Single solvent molecules can affect the dynamics of substitution reactions. Nature Chem. 4, 534-538 (2012).
-
(2012)
Nature Chem.
, vol.4
, pp. 534-538
-
-
Otto, R.1
-
6
-
-
79960496475
-
Key green engineering research areas for sustainable manufacturing: A perspective from pharmaceutical and fine chemicals manufacturers
-
Jiménez-González, C. et al. Key green engineering research areas for sustainable manufacturing: a perspective from pharmaceutical and fine chemicals manufacturers. Org. Process Res. Dev. 15, 900-911 (2011).
-
(2011)
Org. Process Res. Dev.
, vol.15
, pp. 900-911
-
-
Jiménez-González, C.1
-
8
-
-
0346882940
-
Optimal solvent design for batch separation based on economic performance
-
Giovanoglou, A., Barlatier, J., Adjiman, C. S., Pistikopoulos, E. N. & Cordiner, J. L. Optimal solvent design for batch separation based on economic performance. AÍChE J. 49, 3095-3109 (2003).
-
(2003)
AÍChE J.
, vol.49
, pp. 3095-3109
-
-
Giovanoglou, A.1
Barlatier, J.2
Adjiman, C.S.3
Pistikopoulos, E.N.4
Cordiner, J.L.5
-
9
-
-
0016572380
-
Group-contribution estimation of activity-coefficients in nonideal liquid mixtures
-
Fredenslund, A., Jones, R. L. & Prausnitz, J. M. Group-contribution estimation of activity-coefficients in nonideal liquid mixtures. AÍChE J. 21, 1086-1099 (1975).
-
(1975)
AÍChE J.
, vol.21
, pp. 1086-1099
-
-
Fredenslund, A.1
Jones, R.L.2
Prausnitz, J.M.3
-
10
-
-
34248588522
-
Design of solvents for optimal reaction rate constants
-
Folić, M., Adjiman, C. S. & Pistikopoulos, E. N. Design of solvents for optimal reaction rate constants. AÍChE J. 53, 1240-1256 (2007).
-
(2007)
AÍChE J.
, vol.53
, pp. 1240-1256
-
-
Folić, M.1
Adjiman, C.S.2
Pistikopoulos, E.N.3
-
11
-
-
49549121375
-
Computer-aided solvent design for reactions: Maximizing product formation
-
Folić, M., Adjiman, C. S. & Pistikopoulos, E. N. Computer-aided solvent design for reactions: Maximizing product formation. Índ. Eng. Chem. Res. 47, 5190-5202 (2008).
-
(2008)
Índ. Eng. Chem. Res.
, vol.47
, pp. 5190-5202
-
-
Folić, M.1
Adjiman, C.S.2
Pistikopoulos, E.N.3
-
14
-
-
0039726458
-
The solvatochromic comparison method. 6. The p zast scale of solvent polarities
-
Kamlet, M. J., Abboud, J. L. & Taft, R. W. The solvatochromic comparison method. 6. The p* scale of solvent polarities. J. Am. Chem. Soc. 99, 6027-6038 (1977).
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 6027-6038
-
-
Kamlet, M.J.1
Abboud, J.L.2
Taft, R.W.3
-
15
-
-
33845558201
-
Linear solvation energy relationships. 7. Correlations between the solvent-donicity and acceptor-number scales and the solvatochromic parameters, p zast, a, and b
-
Taft, R. W., Pienta, N. J., Kamlet, M. J. & Arnett, E. M. Linear solvation energy relationships. 7. Correlations between the solvent-donicity and acceptor-number scales and the solvatochromic parameters, p*, a, and b. J. Org. Chem. 46, 661-667 (1981).
-
(1981)
J. Org. Chem.
, vol.46
, pp. 661-667
-
-
Taft, R.W.1
Pienta, N.J.2
Kamlet, M.J.3
Arnett, E.M.4
-
16
-
-
0000974667
-
Linear solvation energy relationships. 12. The dd term in the solvatochromic equations
-
Taft, R. W., Abboud, J. L. M. & Kamlet, M. J. Linear solvation energy relationships. 12. The dd term in the solvatochromic equations. J. Am. Chem. Soc. 103, 1080-1086 (1981).
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 1080-1086
-
-
Taft, R.W.1
Abboud, J.L.M.2
Kamlet, M.J.3
-
17
-
-
0041573625
-
Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, p zast, a and b, and some methods for simplifying the generalized solvatochromic equation
-
Kamlet, M. J., Abboud, J-L. M., Abraham, M. H. & Taft, R. W. Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, p*, a and b, and some methods for simplifying the generalized solvatochromic equation. J. Org. Chem. 48, 2877-2887 (1983).
-
(1983)
J. Org. Chem.
, vol.48
, pp. 2877-2887
-
-
Kamlet, M.J.1
Abboud, J.-L.M.2
Abraham, M.H.3
Taft, R.W.4
-
18
-
-
0000433456
-
Linear solvation energy relations
-
Taft, R. W., Abboud, J-L. M., Kamlet, M. J. & Abraham, M. H. Linear solvation energy relations. J. Solution Chem. 14, 153-186 (1985).
-
(1985)
J. Solution Chem.
, vol.14
, pp. 153-186
-
-
Taft, R.W.1
Abboud, J.-L.M.2
Kamlet, M.J.3
Abraham, M.H.4
-
19
-
-
46749118829
-
A rationalization of the solvent effect on the Diels-Alder reaction in ionic liquids using multiparameter linear solvation energy relationships
-
Bini, R., Chiappe, C., Mestre, V. L., Pomelli, C. S. & Welton, T. A rationalization of the solvent effect on the Diels-Alder reaction in ionic liquids using multiparameter linear solvation energy relationships. Org. Biomol. Chem. 6, 2522-2529 (2008).
-
(2008)
Org. Biomol. Chem.
, vol.6
, pp. 2522-2529
-
-
Bini, R.1
Chiappe, C.2
Mestre, V.L.3
Pomelli, C.S.4
Welton, T.5
-
20
-
-
47849093804
-
Solvents in organic synthesis: Replacement and multi-step reaction systems
-
Gani, R., Gómez, P. A., Folić, M., Jiménez- González, C. & Constable, D. J. C. Solvents in organic synthesis: replacement and multi-step reaction systems. Comput. Chem. Eng. 32, 2420-2444 (2008).
-
(2008)
Comput. Chem. Eng.
, vol.32
, pp. 2420-2444
-
-
Gani, R.1
Gómez, P.A.2
Folić, M.3
Jiménez-González, C.4
Constable, D.J.C.5
-
21
-
-
33746289581
-
A theoretical study of solvent effects on Kolbe-Schmitt reaction kinetics
-
Stanescu, Í. & Achenie, L. E. K. A theoretical study of solvent effects on Kolbe-Schmitt reaction kinetics. Chem. Eng. Sci. 61, 6199-6212 (2006).
-
(2006)
Chem. Eng. Sci.
, vol.61
, pp. 6199-6212
-
-
Stanescu, Í.1
Achenie, L.E.K.2
-
22
-
-
0002696419
-
Ü ber die Affinitätskoeffizienten der Alkylhaloide und der Amine
-
Menschutkin, N. A. Ü ber die Affinitätskoeffizienten der Alkylhaloide und der Amine. Z. Physik. Chem. 6, 41-57 (1890).
-
(1890)
Z. Physik. Chem.
, vol.6
, pp. 41-57
-
-
Menschutkin, N.A.1
-
23
-
-
37049112205
-
Substitution at saturated carbon. Part XX. The effect of 39 solvents on the free energy of Et3N, EtÍ, and the Et3N-EtÍ transition state. Comparison with solvent effects on the equilibria Et3N + EtÍ→ Et4N+Í2 and Et3N + EtÍ→Et4N+ + Í2
-
Abraham, M. H. & Grellier, P. L. Substitution at saturated carbon. Part XX. The effect of 39 solvents on the free energy of Et3N, EtÍ, and the Et3N-EtÍ transition state. Comparison with solvent effects on the equilibria Et3N + EtÍ→Et4N+Í2 and Et3N + EtÍ→ Et4N+ + Í2. J. Chem. Soc. Perkin Trans. 2 1735-1741 (1976).
-
(1976)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 1735-1741
-
-
Abraham, M.H.1
Grellier, P.L.2
-
24
-
-
0002402283
-
L'influence du solvant sur la réaction chimique. La quaternation des amines tertiaires par l'iodure de méthyle
-
Lassau, C. & Jungers, J. L'influence du solvant sur la réaction chimique. La quaternation des amines tertiaires par l'iodure de méthyle. Bull. Soc. Chim. Fr. 7, 2678-2685 (1968).
-
(1968)
Bull. Soc. Chim. Fr.
, vol.7
, pp. 2678-2685
-
-
Lassau, C.1
Jungers, J.2
-
25
-
-
0033577340
-
Solvent effects on methyl transfer reactions. 1. The Menshutkin reaction
-
Castejon, H. & Wiberg, K. B. Solvent effects on methyl transfer reactions. 1. The Menshutkin reaction. J. Am. Chem. Soc. 121, 2139-2146 (1999).
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 2139-2146
-
-
Castejon, H.1
Wiberg, K.B.2
-
26
-
-
77953963602
-
Exploring solvent effects upon the Menshutkin reaction using a polarizable force field
-
Acevedo, O. & Jorgensen, W. L. Exploring solvent effects upon the Menshutkin reaction using a polarizable force field. J. Phys. Chem. B 114, 8425-8430 (2010).
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 8425-8430
-
-
Acevedo, O.1
Jorgensen, W.L.2
-
27
-
-
3342878391
-
The interface of electronic structure and dynamics for reactions in solution
-
Chuang, Y-Y., Cramer, C. J. & Truhlar, D. G. The interface of electronic structure and dynamics for reactions in solution. Ínt. J. Quantum Chem. 70, 887-896 (1998).
-
(1998)
Ínt. J. Quantum Chem.
, vol.70
, pp. 887-896
-
-
Chuang, Y.-Y.1
Cramer, C.J.2
Truhlar, D.G.3
-
28
-
-
58149173959
-
VBSM: A solvation model based on valence bond theory
-
Su, P., Wu, W., Kelly, C. P., Cramer, C. J. & Truhlar, D. G. VBSM: a solvation model based on valence bond theory. J. Phys. Chem. A 112, 12761-12768 (2008).
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 12761-12768
-
-
Su, P.1
Wu, W.2
Kelly, C.P.3
Cramer, C.J.4
Truhlar, D.G.5
-
29
-
-
0010637845
-
Mechanism of the reaction of a-haloketones with weakly basic nucleophilic reagents
-
Pearson, R. G., Langer, S. H.,Williams, F. V. & McGuire,W. J. Mechanism of the reaction of a-haloketones with weakly basic nucleophilic reagents. J. Am. Chem. Soc. 74, 5130-5132 (1952).
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 5130-5132
-
-
Pearson, R.G.1
Langer, S.H.2
Williams, F.V.3
McGuire, W.J.4
-
30
-
-
5244339721
-
The Menschutkin reaction - A group experiment in a kinetic study
-
Barnard, P. W. C. & Smith, B. V. The Menschutkin reaction - a group experiment in a kinetic study. J. Chem. Educ. 58, 282-285 (1981).
-
(1981)
J. Chem. Educ.
, vol.58
, pp. 282-285
-
-
Barnard, P.W.C.1
Smith, B.V.2
-
31
-
-
37049092171
-
The mechanism of alkylation reactions. 1. The effect of substituents on the reaction of phenacyl bromide with pyridine in methanol
-
Forster, W. & Laird, R. M. The mechanism of alkylation reactions. 1. The effect of substituents on the reaction of phenacyl bromide with pyridine in methanol. J. Chem. Soc. Perkin Trans. 2 135-138 (1982).
-
(1982)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 135-138
-
-
Forster, W.1
Laird, R.M.2
-
32
-
-
0642267759
-
Kinetics for the reaction of phenacyl bromide with pyridine in acetone under high pressure
-
Hwang, J. U., Chung, J. J., Yoh, S. D. & Jee, J. G. Kinetics for the reaction of phenacyl bromide with pyridine in acetone under high pressure. Bull. Korean Chem. Soc. 4, 237-240 (1983).
-
(1983)
Bull. Korean Chem. Soc.
, vol.4
, pp. 237-240
-
-
Hwang, J.U.1
Chung, J.J.2
Yoh, S.D.3
Jee, J.G.4
-
33
-
-
37049092724
-
The reactivity of 2-bromo-1-phenylethanone (phenacyl bromide) toward nucleophilic species
-
Halvorsen, A. & Songstad, J. The reactivity of 2-bromo-1- phenylethanone (phenacyl bromide) toward nucleophilic species. J. Chem. Soc. Chem. Commun. 327-328 (1978).
-
(1978)
J. Chem. Soc. Chem. Commun.
, pp. 327-328
-
-
Halvorsen, A.1
Songstad, J.2
-
34
-
-
2142746284
-
The activated complex in chemical reactions
-
Eyring, H. The activated complex in chemical reactions. J. Chem. Phys. 3, 107-115 (1935).
-
(1935)
J. Chem. Phys.
, vol.3
, pp. 107-115
-
-
Eyring, H.1
-
35
-
-
37049147605
-
Some applications of the transition state method to the calculation of reaction velocities, especially in solution
-
Evans, M. G. & Polanyi, M. Some applications of the transition state method to the calculation of reaction velocities, especially in solution. Trans. Faraday Soc. 31, 875-894 (1935).
-
(1935)
Trans. Faraday Soc.
, vol.31
, pp. 875-894
-
-
Evans, M.G.1
Polanyi, M.2
-
36
-
-
77953600225
-
Predicting solvation energies for kinetic modeling
-
Jalan, A., Ashcraft, R. W., West, R. H. & Green, W. H. Predicting solvation energies for kinetic modeling. Annu. Rep. Prog. Chem. C 106, 211-258 (2010).
-
(2010)
Annu. Rep. Prog. Chem. C
, vol.106
, pp. 211-258
-
-
Jalan, A.1
Ashcraft, R.W.2
West, R.H.3
Green, W.H.4
-
37
-
-
66349120487
-
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
-
Marenich, A. V., Cramer, C. J. & Truhlar, D. G. 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. J. Phys. Chem. B 113, 6378-6396 (2009).
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 6378-6396
-
-
Marenich, A.V.1
Cramer, C.J.2
Truhlar, D.G.3
-
39
-
-
0035387458
-
Group-contribution based estimation of pure component properties
-
Marrero, J. & Gani, R. Group-contribution based estimation of pure component properties. Fluid Phase Equilibr. 183-184, 183-208 (2001).
-
(2001)
Fluid Phase Equilibr.
, vol.183-184
, pp. 183-208
-
-
Marrero, J.1
Gani, R.2
-
40
-
-
1642382031
-
-
Winget, P., Dolney, D. M., Giesen, D. J., Cramer, C. J. & Truhlar, D. G. Minnesota Solvent Descriptor Database, http://comp.chem.umn. edu/solvation/mnsddb.pdf (2010).
-
(2010)
Minnesota Solvent Descriptor Database
-
-
Winget, P.1
Dolney, D.M.2
Giesen, D.J.3
Cramer, C.J.4
Truhlar, D.G.5
-
41
-
-
17644382691
-
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
-
Sheldon, T. J., Adjiman, C. S. & Cordiner, J. L. 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. Fluid Phase Equilibr. 231, 27-37 (2005).
-
(2005)
Fluid Phase Equilibr.
, vol.231
, pp. 27-37
-
-
Sheldon, T.J.1
Adjiman, C.S.2
Cordiner, J.L.3
-
42
-
-
32644463918
-
Solvent design using a quantum mechanical continuum solvation model
-
Sheldon, T. J., Folić, M. & Adjiman, C. S. Solvent design using a quantum mechanical continuum solvation model. Índ. Eng. Chem. Res. 45, 1128-1140 (2006).
-
(2006)
Índ. Eng. Chem. Res.
, vol.45
, pp. 1128-1140
-
-
Sheldon, T.J.1
Folić, M.2
Adjiman, C.S.3
-
43
-
-
37049076695
-
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
-
Abraham, M. H., Doherty, R. M., Kamlet, M. J., Harris, J. M. & Taft, R.W. 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. J. Chem. Soc. Perkin Trans. 2, 913-920 (1987).
-
(1987)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 913-920
-
-
Abraham, M.H.1
Doherty, R.M.2
Kamlet, M.J.3
Harris, J.M.4
Taft, R.W.5
-
44
-
-
84942702716
-
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
-
Abraham, M. H., Doherty, R. M., Kamlet, M. J., Harris, J. M. & Taft, R.W. 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. J. Chem. Soc. Perkin Trans. 2, 1097-1101 (1987).
-
(1987)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 1097-1101
-
-
Abraham, M.H.1
Doherty, R.M.2
Kamlet, M.J.3
Harris, J.M.4
Taft, R.W.5
-
45
-
-
33845469300
-
Solubility properties in polymers and biological media. 4. Correlation of octanol/water partition coefficients with solvatochromic parameters
-
Kamlet, M. J., Abraham, M. H., Doherty, R. M. & Taft, R. W. Solubility properties in polymers and biological media. 4. Correlation of octanol/water partition coefficients with solvatochromic parameters. J. Am. Chem. Soc. 106, 464-466 (1984).
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 464-466
-
-
Kamlet, M.J.1
Abraham, M.H.2
Doherty, R.M.3
Taft, R.W.4
-
46
-
-
12044255753
-
Scales of solute hydrogen bonding: Their construction and application to physicochemical and biochemical processes
-
Abraham, M. H. Scales of solute hydrogen bonding: their construction and application to physicochemical and biochemical processes. Chem. Soc. Rev. 22, 73-83 (1993).
-
(1993)
Chem. Soc. Rev.
, vol.22
, pp. 73-83
-
-
Abraham, M.H.1
-
47
-
-
19444386240
-
Application of solvation equations to chemical and biochemical processes
-
Abraham, M. H. Application of solvation equations to chemical and biochemical processes. Pure Appl. Chem. 65, 2503-2512 (1993).
-
(1993)
Pure Appl. Chem.
, vol.65
, pp. 2503-2512
-
-
Abraham, M.H.1
-
48
-
-
0026704074
-
Application of the group contribution method for predicting the toxicity of organic chemicals
-
Gao, C., Govind, R. & Tabak, H. H. Application of the group contribution method for predicting the toxicity of organic chemicals. Environ. Toxicol. Chem. 11, 631-636 (1992).
-
(1992)
Environ. Toxicol. Chem.
, vol.11
, pp. 631-636
-
-
Gao, C.1
Govind, R.2
Tabak, H.H.3
-
49
-
-
4444342351
-
A group-contribution method for predicting pure component properties of biochemical and safety interest
-
Stefanis, E., Constantinou, L. & Panayiotou, C. A group-contribution method for predicting pure component properties of biochemical and safety interest. Índ. Eng. Chem. Res. 43, 6253-6261 (2004).
-
(2004)
Índ. Eng. Chem. Res.
, vol.43
, pp. 6253-6261
-
-
Stefanis, E.1
Constantinou, L.2
Panayiotou, C.3
-
50
-
-
77949458476
-
-
Gaussian Ínc., Wallingford, Connecticut
-
Frisch, M. J. et al. Gaussian09 Revision A.1 (Gaussian Ínc., Wallingford, Connecticut, 2009).
-
(2009)
Gaussian09 Revision A.1
-
-
Frisch, M.J.1
|