Computational Studies of Novel Nonlinear Optical Chromophores
Abstract
The goal of this year-long research effort was to determine if we could streamline our Nonlinear Optical response computations by using commercially available software rather than the software developed in our laboratory. If our research efforts in this direction are to continue, the user-interfaces of our software must be within the capabilities of undergraduate researchers. Specifically we compared computed lambda(max) values with experimental values for over 400 dyes found in The Sigma-Aldrich Handbook of Stains, Dyes, and Indicators. We found that the user-friendly CAChe package is not a viable option in the evaluation of NLO responses, however, the more rigorous Cerius package does provide more reasonable responses relative to experiment. We believe that the most important factor in computing either an NLO response or a lambda(max) for these dye molecules is the ability of a given computational model to accurately determine the molecular geometry of these highly conjugated molecules.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 31, 1998
- Accession Number
- ADA380884
Entities
People
- David R. Kanis
Organizations
- Chicago State University