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1. Computational studies of ethynyl- and diethynyl-expanded tetrahedranes, prismanes, cubanes, and adamantanes

Author

Bachrach, Steven M. and Demoin, Dustin W.

Subjects
Polyhedra -- Analysis, Scaffolding -- Usage, Computational physics -- Analysis, Biological sciences, Chemistry
Abstract

B3LYP/6-31+G(d) and MP2/6-31+G(d) computations are performed on a series of ethynyl- and diethynyl-expanded tetrahedranes, prismanes, cubanes and adamantanes. The poly-ynes express a broad range of absorption energies, indicating that these molecules are potential targets in expressly designed optical applications.

Published
2006

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