Computational Chemistry for the High Power Microwave Initiative
Abstract
The focus of this mechanistic research was the development of an integrated model for the luminescent properties of diazoluminolmelanin (DALM) when subjected to electric and magnetic fields. Computational methods were used to study the thermal and field sensitivity of DALM and related molecules. Phenol oligomers were used to model DALM's backbone. The electronic structure depends strongly on the torsion angle between neighboring phenyl rings. Torsion potential curves of 1,1'-dihydroxybiphenyl demonstrated an interdependence between the hydroxyl groups and the ring torsion orientations. Neighboring rings in poly-phenol systems fluctuate relatively freely around the angle found at the energy minimum. Since the rings are unlikely to assume a co-planar orientation in which electron delocalization is maximized and electronic excitation energies lowest, there may be a steric control aspect to DALM's electronic properties. Anionic phenolic oligomers were examined due to the acidity of the phenol hydroxyl group. These systems show less freedom in ring rotations and are less likely to become planar at room temperature. The anionic phenols, however, have lower electronic excitation energies than the neutral oligomers and show more overlap with luminol transition states.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1999
- Accession Number
- ADA376400
Entities
People
- George Irving
- Katrina Brown
- Kim Ferris