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Modular Chemical Geometry and Symbolic Calculation
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| International Journal of Quantum Chemistry |
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We discuss (a) the construction of formulas for the puckering of 4 and 5 atom rings from simple geometrical principles; (b) the application of these formulas to the study of cyclobutanes and heterocyclic analogues; (c) the way the derivations are represented (i.e., the style facilitates symbolic calculations for many more chemical topics; (d) interfacing the Gaussian package and Mathematica; and (e) some representations of molecular properties in Mathematica and algorithmic operations on these.
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stereochemistry, puckering, 4- and 5-membered ring molecules, symbolic calculation, computational geometry
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