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Title

Modular Chemical Geometry and Symbolic Calculation
Authors

M. Barnett
JOSEPH F. CAPITANI
Journal / Anthology

International Journal of Quantum Chemistry
Year: 2006
Volume: 106
Page range: 215-227
Description

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.
Subjects

*Mathematics > Geometry > Computational Geometry
*Science > Chemistry
Keywords

stereochemistry, puckering, 4- and 5-membered ring molecules, symbolic calculation, computational geometry