Electronic Structure of Donor-Spacer-Acceptor Molecules of Potential Interest for Molecular Electronics III: Geometry and Absorption Spectrum of CH3-Alpha P3CNQ.
Abstract
The geometry of Z-Beta-(1-methyl-2-pyridinium) - alpha-cyano-4-styryldicyanomethanide was optimized using semi-empirical and ab initio quantum chemical methods. The predicted geometries using a one determinant description do not compare well with the observed geometry. A better description of the geometry is obtained with a multi-determinant approach. Good agreement with experiment is obtained only when consideration of the media is taken into account. Absorption spectra in the solid state and in solution were calculated and the results compare very well with the experimental spectra. The solvatochromic shift of the absorption spectrum was calculated using a self-consistent reaction field approach. We also discuss the question of whether the title molecule is best described as a zwitterion. jg
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 18, 1995
- Accession Number
- ADA293662
Entities
People
- Anders Broo
- Michael C. Zerner
Organizations
- University of Florida