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Solutions for Chemistry: Synthesis of Experiment and Calculation

Jonathan M. Goodman
Philosophical Transactions: Mathematical, Physical and Engineering Sciences
Vol. 358, No. 1766, Science into the Next Millennium: Young Scientists Give Their Visions of the Future: III. Chemistry and Biological Physics (Jan., 2000), pp. 387-398
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/2666860
Page Count: 12
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Solutions for Chemistry: Synthesis of Experiment and Calculation
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Abstract

Making molecules is fundamental to the development of all new substances, including new materials and health products. Organic synthesis is engineering on an atomic scale, and requires techniques of mass production so that it is possible to make copies of molecules not just in hundreds or thousands, but in billions of billions of billions. As a result, organic synthesis is an extremely demanding discipline, requiring both a wide knowledge of chemistry and also the ability to develop complete strategies for the construction of molecules. If the last step of a synthesis does not work, then it may be necessary to begin again by altering the first step. Organic synthesis is sometimes compared with a game of chess, where the effects of the opening moves are felt right through to the end game, and where the number of possible situations is greater than can be comprehensively analysed by any computer. Chess, however, is succumbing to computers. Only the very best human chess players can compete on a level with the best chess-playing computers, and every year the computers become more powerful. It is unlikely that the chess champion of the world will be human for any of the third millennium. The best designers of organic syntheses are unquestionably human, at the end of the second millennium. For how much longer will this pre-eminence continue? Quantum mechanies gives a good understanding of how molecules behave, but the calculations required are much too time consuming for Schrodinger's equation to be able to compete with the best organic synthetists. Information technology enables computers to know the chemistry literature better than any person, but this, in itself, is not sufficient to design syntheses of new compounds. The use of these two approaches together, however, may enable computers to design better syntheses. The development of the World Wide Web has shown that it is possible for computers to communicate on a global scale, and this, coupled with developments in theoretical chemistry, may lead to computers making useful contributions to synthetic strategies in the near future. This article gives a brief history of organic synthesis, highlighting the issues that make this such a demanding subject. It also sketches the development of quantum theory, as applied to chemistry, and information technology tools. These techniques are just reaching the stage at which they may be able to interact constructively, and so solutions for chemistry may be available early in the new millennium.

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