메뉴 건너뛰기




Volumn 47, Issue 15, 2008, Pages 5190-5202

Computer-aided solvent design for reactions: Maximizing product formation

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; REACTION RATES; SENSITIVITY ANALYSIS; SOLVENTS; STOCHASTIC MODELS; STOCHASTIC PROGRAMMING; UNCERTAINTY ANALYSIS;

EID: 49549121375     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie0714549     Document Type: Article
Times cited : (53)

References (33)
  • 3
    • 0033591935 scopus 로고    scopus 로고
    • In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts
    • Cossío, F. P.; Morao, I.; Jiao, H.; Schleyer, P. V. R. In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts. J. Am. Chem. Soc. 1999, 121, 6737.
    • (1999) J. Am. Chem. Soc , vol.121 , pp. 6737
    • Cossío, F.P.1    Morao, I.2    Jiao, H.3    Schleyer, P.V.R.4
  • 4
    • 33344460416 scopus 로고    scopus 로고
    • Rasmy, O. M.; Vaid, R. K.; Semo, M. J.; Chelius, E. C.; Robey, R. L.; Alt, C. A.; Rhodes, G. A.; Vicenzi, J. T. Process Development of (1S,2S,5R,6S)-Spiro[Bicyclo[3.1.0]Hexane-2′,5′-Dioxo-2, 4′-Imidazolidine]-6-Carboxylic Acid, (R)-α-Methylbenzenemethanamine Salt (LSN344309). Org. Process Res. Dev. 2006, 10, 28.
    • Rasmy, O. M.; Vaid, R. K.; Semo, M. J.; Chelius, E. C.; Robey, R. L.; Alt, C. A.; Rhodes, G. A.; Vicenzi, J. T. Process Development of (1S,2S,5R,6S)-Spiro[Bicyclo[3.1.0]Hexane-2′,5′-Dioxo-2, 4′-Imidazolidine]-6-Carboxylic Acid, (R)-α-Methylbenzenemethanamine Salt (LSN344309). Org. Process Res. Dev. 2006, 10, 28.
  • 5
    • 18844409149 scopus 로고    scopus 로고
    • 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. 2005, 29, 1661.
    • (2005) Comput. Chem. Eng , vol.29 , pp. 1661
    • Gani, R.1    Jiménez-González, C.2    Constable, D.J.C.3
  • 6
    • 9744269503 scopus 로고    scopus 로고
    • Folić, M.; Adjiman, C. S.; Pistikopoulos, E. N. The Design of Solvents for Optimal Reaction Rates. In Proceedings of the 14th European Symposium on Computer-Aided Process Engineering (ESCAPE 14); Barbosa, A., Matos , H., Eds.; Computer-Aided Chemical Engineering, 18; Elsevier B.V. Science Publishers: Amsterdam, The Netherlands, 2004; p 175.
    • Folić, M.; Adjiman, C. S.; Pistikopoulos, E. N. The Design of Solvents for Optimal Reaction Rates. In Proceedings of the 14th European Symposium on Computer-Aided Process Engineering (ESCAPE 14); Barbosa, A., Matos , H., Eds.; Computer-Aided Chemical Engineering, Vol. 18; Elsevier B.V. Science Publishers: Amsterdam, The Netherlands, 2004; p 175.
  • 7
    • 34248522388 scopus 로고    scopus 로고
    • Folić, M.; Adjiman, C. S.; Pistikopoulos, E. N. A Computer-Aided Methodology for Optimal Solvent Design for Reactions with Experimental Verification. In Proceedings of the 15th European Symposium on Computer-Aided Process Engineering (ESCAPE 15); Puigjaner, L., Ed.; Computer-Aided Chemical Engineering, 20B; Elsevier B.V. Science Publishers: Amsterdam, The Netherlands, 2005; p 1651.
    • Folić, M.; Adjiman, C. S.; Pistikopoulos, E. N. A Computer-Aided Methodology for Optimal Solvent Design for Reactions with Experimental Verification. In Proceedings of the 15th European Symposium on Computer-Aided Process Engineering (ESCAPE 15); Puigjaner, L., Ed.; Computer-Aided Chemical Engineering, Vol. 20B; Elsevier B.V. Science Publishers: Amsterdam, The Netherlands, 2005; p 1651.
  • 8
    • 34248588522 scopus 로고    scopus 로고
    • Design of Solvents for Optimal Reaction Rate Constants
    • Folić, M.; Adjiman, C. S.; Pistikopoulos, E. N. Design of Solvents for Optimal Reaction Rate Constants. AIChE J. 2007, 53, 1240.
    • (2007) AIChE J , vol.53 , pp. 1240
    • Folić, M.1    Adjiman, C.S.2    Pistikopoulos, E.N.3
  • 9
    • 33746289581 scopus 로고    scopus 로고
    • A Theoretical Study of Solvent Effects on Kolbe-Schmitt Reaction Kinetics
    • Stanescu, I.; Achenie, L. E. K. A Theoretical Study of Solvent Effects on Kolbe-Schmitt Reaction Kinetics. Chem. Eng. Sci. 2006, 61, 6199.
    • (2006) Chem. Eng. Sci , vol.61 , pp. 6199
    • Stanescu, I.1    Achenie, L.E.K.2
  • 11
    • 0001270763 scopus 로고
    • Linear Solvation Energy Relationships. 15. Heterolytic Decomposition of the Tert-Butyl Halides
    • Abraham, M. H.; Taft, R. W.; Kamlet, M. J. Linear Solvation Energy Relationships. 15. Heterolytic Decomposition of the Tert-Butyl Halides. J. Org. Chem. 1981, 46, 3053.
    • (1981) J. Org. Chem , vol.46 , pp. 3053
    • Abraham, M.H.1    Taft, R.W.2    Kamlet, M.J.3
  • 12
    • 37049076695 scopus 로고
    • 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 1987, 913.
    • (1987) J. Chem. Soc., Perkin Trans. 2 , pp. 913
    • Abraham, M.H.1    Doherty, R.M.2    Kamlet, M.J.3    Harris, J.M.4    Taft, R.W.5
  • 14
    • 0036934188 scopus 로고    scopus 로고
    • Calculation of Abraham Descriptors from Experimental Data from Seven HPLC Systems; Evaluation of Five Different Methods of Calculation
    • Zissimos, A. M.; Abraham, M. H.; Du, C. M.; Valko, K.; Bevan, C.; Reynolds, D.; Wood, J.; Tam, K. Y. Calculation of Abraham Descriptors from Experimental Data from Seven HPLC Systems; Evaluation of Five Different Methods of Calculation. J. Chem. Soc., Perkin Trans. 2 2002, 2001.
    • (2001) J. Chem. Soc., Perkin Trans. 2 , vol.2002
    • Zissimos, A.M.1    Abraham, M.H.2    Du, C.M.3    Valko, K.4    Bevan, C.5    Reynolds, D.6    Wood, J.7    Tam, K.Y.8
  • 15
    • 0032557286 scopus 로고    scopus 로고
    • Universal reaction field model based on ab initio Hartree-Fock theory
    • Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Universal reaction field model based on ab initio Hartree-Fock theory. Chem. Phys. Lett. 1998, 288, 293.
    • (1998) Chem. Phys. Lett , vol.288 , pp. 293
    • Li, J.1    Hawkins, G.D.2    Cramer, C.J.3    Truhlar, D.G.4
  • 16
    • 84942702716 scopus 로고
    • Linear Solvation Energy Relationships. Part 38. An Analysis of the Use of Solvent Parameters in Correlation of the 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 Correlation of the Rate Constants, with Special Reference to the Solvolysis of t-Butyl Chloride. J. Chem. Soc., Perkin Trans. 2 1987, 1097.
    • (1987) J. Chem. Soc., Perkin Trans. 2 , pp. 1097
    • Abraham, M.H.1    Doherty, R.M.2    Kamlet, M.J.3    Harris, J.M.4    Taft, R.W.5
  • 18
    • 49549087375 scopus 로고    scopus 로고
    • Reichardt, C.; Harbusch-Görnert, E. Erweiterung, Korrektur und Neudefinition der E T -Lösungs-mittepolaritässkala mit Hilfe eines Lipophilen Penta-tert-butyl-substituierten Pyridinium-N-phenolat- betainfarbstoffes. Liebigs Ann. Chem. 1983, 5, 721.
    • Reichardt, C.; Harbusch-Görnert, E. Erweiterung, Korrektur und Neudefinition der E T -Lösungs-mittepolaritässkala mit Hilfe eines Lipophilen Penta-tert-butyl-substituierten Pyridinium-N-phenolat- betainfarbstoffes. Liebigs Ann. Chem. 1983, 5, 721.
  • 19
    • 43949174858 scopus 로고
    • Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection
    • Odele, O.; Macchietto, S. Computer Aided Molecular Design: A Novel Method for Optimal Solvent Selection. Fluid Phase Equilib. 1993, 82, 47.
    • (1993) Fluid Phase Equilib , vol.82 , pp. 47
    • Odele, O.1    Macchietto, S.2
  • 20
    • 0033119522 scopus 로고    scopus 로고
    • Optimal Design of Solvent Blends for Environmental Impact Minimization
    • Buxton, A.; Livingston, A. G.; Pistikopoulos, E. N. Optimal Design of Solvent Blends for Environmental Impact Minimization. AIChE J. 1999, 45, 817.
    • (1999) AIChE J , vol.45 , pp. 817
    • Buxton, A.1    Livingston, A.G.2    Pistikopoulos, E.N.3
  • 22
    • 0025459923 scopus 로고
    • A Combined Penalty Function and Outer Approximation Method for MINLP Optimization
    • Viswanathan, J.; Grossmann, I. E. A Combined Penalty Function and Outer Approximation Method for MINLP Optimization. Comput. Chem. Eng. 1990, 14, 769.
    • (1990) Comput. Chem. Eng , vol.14 , pp. 769
    • Viswanathan, J.1    Grossmann, I.E.2
  • 23
    • 0004237770 scopus 로고    scopus 로고
    • Saltelli, A, Chan, K, Scott, E. M, Eds, John Wiley & Sons, Ltd, Chichester, England
    • Saltelli, A., Chan, K., Scott, E. M., ,Eds. Sensitivity Analysis; John Wiley & Sons, Ltd.: Chichester, England, 2000.
    • (2000) Sensitivity Analysis
  • 24
    • 49949136136 scopus 로고
    • On the Distribution of Points in a Cube and the Approximate Evaluation of Integrals
    • Sobol', I. M. On the Distribution of Points in a Cube and the Approximate Evaluation of Integrals. Comput. Math. Math. Phys. 1967, 7, 86.
    • (1967) Comput. Math. Math. Phys , vol.7 , pp. 86
    • Sobol', I.M.1
  • 25
    • 49349129696 scopus 로고
    • Uniformly Distributed Sequences with Additional Uniformity Properties
    • Sobol', I. M. Uniformly Distributed Sequences with Additional Uniformity Properties. USSR Comput. Math. Math. Phys. 1976, 16, 236.
    • (1976) USSR Comput. Math. Math. Phys , vol.16 , pp. 236
    • Sobol', I.M.1
  • 28
    • 0002402283 scopus 로고
    • 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. 1968, 7, 2678.
    • (1968) Bull. Soc. Chim. Fr , vol.7 , pp. 2678
    • Lassau, C.1    Jungers, J.2
  • 29
    • 0033577340 scopus 로고    scopus 로고
    • 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. 1999, 121, 2139.
    • (1999) J. Am. Chem. Soc , vol.121 , pp. 2139
    • Castejon, H.1    Wiberg, K.B.2
  • 30
    • 0034819483 scopus 로고    scopus 로고
    • Solvent Effects on Methyl Transfer Reactions. 2. The Reaction of Amines with Trimethylsulfonium Salts
    • Castejon, H.; Wiberg, K. B.; Sklenak, S.; Hinz, W. Solvent Effects on Methyl Transfer Reactions. 2. The Reaction of Amines with Trimethylsulfonium Salts. J. Am. Chem. Soc. 2001, 123, 6092.
    • (2001) J. Am. Chem. Soc , vol.123 , pp. 6092
    • Castejon, H.1    Wiberg, K.B.2    Sklenak, S.3    Hinz, W.4
  • 31
    • 0028517402 scopus 로고
    • New Group Contribution Method for Estimating Properties of Pure Compounds
    • Constantinou, L.; Gani, R. New Group Contribution Method for Estimating Properties of Pure Compounds. AIChE J. 1994, 40, 1697.
    • (1994) AIChE J , vol.40 , pp. 1697
    • Constantinou, L.1    Gani, R.2
  • 32
    • 0030258068 scopus 로고    scopus 로고
    • Optimal Computer Aided Molecular Design: A Polymer Design Case Study
    • Maranas, C. D. Optimal Computer Aided Molecular Design: A Polymer Design Case Study. Ind. Eng. Chem. Res. 1996, 35, 3403.
    • (1996) Ind. Eng. Chem. Res , vol.35 , pp. 3403
    • Maranas, C.D.1
  • 33
    • 0035387458 scopus 로고    scopus 로고
    • Group-Contribution Based Estimation of Pure Component Properties
    • Marrero, J.; Gani, R. Group-Contribution Based Estimation of Pure Component Properties. Fluid Phase Equilib. 2001, 183-184, 183.
    • (2001) Fluid Phase Equilib , vol.183-184 , pp. 183
    • Marrero, J.1    Gani, R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.