Tuesday, 24 May 2005 - 4:30 PM
612

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.

Back to Electronic Structure in Chemistry II
Back to The 37th Middle Atlantic Regional Meeting (May 22-25, 2005)