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Article

Designing Molecules with Optimal Properties Using the Linear Combination of Atomic Potentials Approach in an AM1 Semiempirical Framework

Supporting Info

Shahar Keinan, Xiangqian Hu, David N. Beratan,* and Weitao Yang*

Department of Chemistry, Duke University, Durham, North Carolina 27708

J. Phys. Chem. A, 2007, 111 (1), pp 176–181

DOI: 10.1021/jp0646168

Publication Date (Web): December 14, 2006

To whom correspondence should be addressed.

Abstract

The linear combination of atomic potentials (LCAP) approach is implemented in the AM1 semiempirical framework and is used to design molecular structures with optimized properties. The optimization procedure uses property derivative information to search molecular space and thus avoid direct enumeration and evaluation of each molecule in a library. Two tests are described: the optimization of first hyperpolarizabilities of substituted aromatics and the optimization of a figure of merit for n-type organic semiconductors.

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