Abstract

AbstractWe 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. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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