Synthesis reaction path

Molecular Modeling for Reaction Path Synthesis and Molecular Design... 

Potential Surface Reaction Path Synthesis Spectral Matching Pipeline SilverScreen SPACFIL TUTSIM and FANSIM Windows WordPerfect ... 

Some progress has been made in the development of computet aids by chemists for reaction path synthesis, leading to desired complex organic molecules. Synthesis in areas such as complete flow sheeting and control systems is not industrially significant as yet. 

The analysis and evaluation problem involves modeling the alternatives in an appropriate fashion and then developing an evaluation criterion so that one can compare them to each other. Developing a suitable criterion is often a nearly impossible task. How does one compare the safety of two processes For the problem of reaction path synthesis, how does one compare alternative chemical routes to the same molecule when one cannot predict kinetics If it proves possible to develop a suitable evaluation function, then one must still be able to do the analysis and evaluation quickly. One is usually faced with an enormous number of alternatives in synthesis, and a trade off is necessary between analysis and evaluation speed and accuracy. 

Some of the computer programs developed to do reaction path synthesis apparently are very impressive. Subject to the above restriction forbidding complex intermediates, some of them may well out-perform many organic chemists for the class of problems they can handle. 

May and Rudd (1976) present a very interesting paper on reaction path synthesis for a special class of inorganic reactions rtiich they titled solvay clusters. A solvay cluster is a sequence of reactions equivalent to one overall net reaction which refuses to go at reasonable industrial conditions. To be a cluster the reaction sequence must make use of other species which are first used and then fully recovered later in the sequence, an example being... 

The main conclusions of the review are that industrially significant synthesis results now exist in energy conservation and reaction path synthesis and that the area of synthesis is a valuable research area. As a research area, it will produce significant results, though many of those available now are of limited usefulness on real problems. 

Agnihotri, R.B., Computer-Aided Investigation of Reaction Path Synthesis, Ph.D. Dissertation, University of Houston,... 

Govind, R., Blower, P. and Powers, G.J., "Reaction Path Synthesis," 1976. 

A Chemical Engineering View of Reaction Path Synthesis... 

The challenge in systematic reaction path synthesis is to generate reaction paths and steps which could be viable alternatives in an industrial environment. The reaction paths used in industrial environments have the following characteristics ... 

Of course, this is asking for a great deal of information. Can modern theories and applications of reaction path synthesis make any contribution to this problem Are the industrially important molecules too "simple for current reaction path synthesis programs Is too much specific data required ... 

In the following sections we present a brief review of work in conq)uter-assisted reaction path synthesis. The work is compared with the needs of industrial reaction-path problems. Finally, a program called REACT which we have developed for reaction path synthesis is described and illustrated. 

Govind ( developed a reaction path synthesis program based on Camp s generalization of Hendrickson s representation. The program was used to generate paths for a wide range of industrial molecules. For even a simple molecule such as acrylic... 

REACT -- A reaction path synthesis program for the petrochemical industry. 

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