Accession Number : ADA293662

Title :   Electronic Structure of Donor-Spacer-Acceptor Molecules of Potential Interest for Molecular Electronics III: Geometry and Absorption Spectrum of CH3-Alpha P3CNQ.

Descriptive Note : Interim rept.,

Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY

Personal Author(s) : Broo, Anders ; Zerner, Michael C.

PDF Url : ADA293662

Report Date : 18 APR 1995

Pagination or Media Count : 30

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

Descriptors :   *ELECTRONICS, *GEOMETRY, *ELECTRON DONORS, *MOLECULAR STRUCTURE, *ABSORPTION SPECTRA, *ELECTRON ACCEPTORS, QUANTUM CHEMISTRY, METHYL RADICALS, MOLECULES, CARBON, CHEMICAL BONDS, SPECTRA, RESPONSE, RESONANCE, ORGANIC COMPOUNDS, MOLECULAR ELECTRONICS, SPACERS.

Subject Categories : Organic Chemistry
      Physical Chemistry
      Electricity and Magnetism
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE