Inverse strategies for molecular design

An "inverse" molecular design strategy is described to assist in the development of new molecules with optimized properties. This approach is based on a molecular orbital view and can be used to tailor ground state or excited state properties subject to particular constraints. In this scheme, wave functions are sought that optimize a chemical or electronic property, and then a Hamiltonian is constructed that generates these optimized wave functions. Analysis of the chemical properties in the optimized systems may suggest new synthetic targets. Examples are presented that optimize the transition dipole moment in some simple structures. © 1996 American Chemical Society.

Duke Scholars

Author David N. Beratan Chemistry