Accession Number : ADA293672

Title :   Calculated Structures and Electronic Absorption Spectroscopy for Magnesium Phthalocyanine and its Anion Radical.

Descriptive Note : Interim rept.,

Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY

Personal Author(s) : Cory, Marshall G. ; Hirose, Horoaki ; Zerner, Michael C.

PDF Url : ADA293672

Report Date : 19 APR 1995

Pagination or Media Count : 39

Abstract : Structures are calculated for Magnesium Phthalocyanine (MgPc) and its radical anion doublet (MgPc-), using both ab-initio (6-13G**) and semiemperical (INDO/1) self-consistent field approaches. The anion is first order Jahn-Teller distorted, and the various distortions that are possible are examined. The electronic absorption spectra of both molecular species, and the effect varying the degree of distortion has on the computed anion spectrum are discussed. These results suggest that the four-orbital model often applied to porphyrin systems in interpreting the low energy spectrum is incomplete for the anion case. We further conclude that the Jahn-Teller distortions calculated by either ab-initio or semiemperical models may be too great. jg

Descriptors :   *MAGNESIUM, *SPECTROSCOPY, *ELECTRONIC STATES, *PHTHALOCYANINES, *ANIONS, ELECTRONICS, COMPUTATIONS, QUANTUM CHEMISTRY, MOLECULES, QUANTUM THEORY, STRUCTURES, CONSISTENCY, SPECTRA, LOW ENERGY, ABSORPTION SPECTRA, DISTORTION, MOLECULAR ORBITALS, PORPHYRINS.

Subject Categories : Physical Chemistry
      Inorganic Chemistry
      Organic Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE