Molecular model building intelligence

This paper describes the first application of analogy and intelligence to molecular model building. It represents a departure from previous methods, a new approach aimed at rapid, automatic, accurate molecular model building. 

Wipke, W. T. Hahn, M. A. Analogy and Intelligence in Molecular Model Building . In Applications Artificial Intelligence in Chemistry, Pierce, T. Hohne, B. American Chemical Society, Symposium Series No. 306, 1986, pp. 136-146. 

To make the picture of 7T-electrons more intelligible the model of linear combinations of single electron atomic orbitals to molecular orbitals is helpful (Fig. 14). In this model one concentrates only on the outermost electrons or valence orbitals. Starting from the atomic wavefunctions the s, px and py atomic orbitals are combined in the (x,y)-plane to sp and sp2 orbitals. These sp and sp2 orbitals of the different atoms combine to molecular orbitals, building the molecular structure framework in the (x,y)-plane. The electrons in these molecular orbitals are called a-electrons and their wavefunctions are symmetric perpendicular to the (x,y)-plane extending only over two neighboring atoms. 

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