Tuesday, 24 May 2005 - 4:30 PM

This presentation is part of: Electronic Structure in Chemistry II

Modeling NQ-based molecular switch structures: A conformation-energy analysis

Jeanne W. Bundens, Eastern University, St. Davids, PA

Norbornadiene-Quadricyclane systems are of interest as molecular switches. Molecular modeling using DFT/BL3YP and high-level basis sets describes well the N-Q energetics. Various ring systems that symmetrically join two N rings were characterized and compared to the corresponding Q forms. These systems were examined as possible models for switches that simultaneously involve additional conformational change.

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