Computer-generation of reaction

Baltanas, M. A., and G. F. Froment, Computer generation of reaction networks and calculation of product distributions in the hydroisomerization and hydrocracking of paraffins on Pt-containing bifunctional catalysts, Comput. Chem. Eng., 9. 71-81 (1985). 

Clymans, P. J., and Froment, G. F., Computer generation of reaction paths and rate equations in the thermal cracking of normal and branched paraffins, Comp. Chem. Png. 8(2), 137-142 (1984). 

Evidently, these reaction schemes cannot be generated manually. Clymans and Froment (1984), Hillewaert et al (1988) devised a method for the computer generation of reaction networks based upon Boolean relation matrices. 

Computer-Generation of Reaction Schemes, The structure of hydrocarbons can be represented in a Boolean matrix. 

Baltanas M.A. and Froment G.F. (1985) Computer Generation of Reaction Networks and Calculation of Product Distribution in the Hydroisomerization and Hydrocracking of Paraffins on Pt-Containing Bi-ftmctional Catalysts , Comp. Chem. Eng. 9, 1, 71-81. 

Fontain E, Bauer J, Ugi I (1987) Computer-assisted bilateral generation of reaction networks from educts and products, Chem Letters, S. 37 Fontain E, Bauer J, Ugi 1 (1987) Computerunterstiitzte mechanische Analyse der Streith-Reaktion mit dem Pro-gramm RAIN, Z Naturforsch 42B 889... 

Bauer J, Fontain E, Ugi I (1988) Computer-assisted bilateral solution of chemical problems and generation of reaction networks, Anal Chim Acta 210 123 Ugi I, Bauer J, Fontain E (1990) Reaction pathways on a PC, in Personal computers for chemists. J Zupan ed, Elsevier, Amsterdam, p 135... 

The initial design phase for combinatorial compound collections focuses on computer-generation of a virtual library and selecting a subset of compounds for chemical synthesis on the basis of specific characteristics, such as maximum diversity, desired lipophilicity, and lack of toxic and reactive functionality [13]. When combinatorial compounds are used for lead optimization, collections can be designed on the basis of a reference structure with the collection chosen to represent the desired degree of diversity. Software for the design of such combinatorial reactions is commercially available. An alternative ap-... 

By computer simulation, mathematical models of both the color formation and the deactivation process, involving multi-step reaction sequences, could be established and correlated with actual experimental results. These models allowed computer generation of practical sensltometrlc curves (138,139). 

Handle, D.J., Broadbelt, L. Mechanism reduction during computer generation of compact reaction models. AlChE J. 43(7), 1828-1837 (1997)... 

Warth, V, Battin-Leclerc, F., Fournet, R., Glaude, P.A., C6me, G.M., Scacchi, G. Computer based generation of reaction mechanisms for gas-phase oxidation. Comput. Chem. (Oxford) 24(5), 541-560 (2000)... 

WARTH V., BATTIN-LECLERC F., FOURNET R., GLAUDE P.A., COME G.M., SCACCHI G., Computer Based Generation of Reaction Mechanisms for Gas-Phase... 

This linear notation is used in particular in all the computer programs for the generation of reaction mechanisms designed in Nancy and called EXGAS (EXpert System for Gas-phase reactions), described below (Chapter IX). Note that the outputs of EXGAS (reaction mechanism, kinetic parameters, thermodynamic data) are compatible with the... 

Bauer, J. Fontain, E. Ugi, I. Computer-assisted bilateral solution of chemical problems and generation of reaction networks. 1988, 210, 123. 

Alternative reaction conditions. Green Chemistry, 132-175 Alternative syntheses characterization, 223-227 computer generation of synthesis routes, 215-218... 

The theory formulated in this section makes possible efficient connection of the synthon model with the reaction mechanisms. This is of great importance, in particular, since the reaction mechanisms are potentially very attractive for a physicalization of our synthon model. Moreover, the suggested theory might also be of value for the computer generation of exhaustive lists of admissible reaction mechanisms. Of course, this latter point will probably need the introduction of further heuristics to substantially reduce the factorial (or perhaps exponential) explosion of chemically unfavorable, but otherwise admissible reaction mechanisms. 

The alternative approach is to use the computational equivalent of a chemical reaction, or reaction transform. Here, one does not need to define a common template or to generate sets of clipped reagents. Rather, the library can be enumerated using as input the initial reagent structures and the chemical transforms required to operate upon them. In this... 

These full color transparencies of illustrations from the text include reproductions of spectra orbital diagrams key tables computer generated molecular models and step by step reaction mechanisms... 

A concerted [2 + 2] cycloaddition pathway in which an oxametallocycle intermediate is generated upon reaction of the substrate olefin with the Mn(V)oxo salen complex 8 has also been proposed (Scheme 1.4.5). Indeed, early computational calculations coupled with initial results from radical clock experiments supported the notion.More recently, however, experimental and computational evidence dismissing the oxametallocycle as a viable intermediate have emerged. In addition, epoxidation of highly substituted olefins in the presence of an axial ligand would require a seven-coordinate Mn(salen) intermediate, which, in turn, would incur severe steric interactions. " The presence of an oxametallocycle intermediate would also require an extra bond breaking and bond making step to rationalize the observation of trans-epoxides from dy-olefms (Scheme 1.4.5). 

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