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

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

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Document Details

Document Type
Technical Report
Publication Date
Apr 19, 1995
Accession Number
ADA293672

Entities

People

  • Horoaki Hirose
  • Marshall G. Cory
  • Michael C. Zerner

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Abstracts
  • B Band
  • Charge Transfer
  • Chemistry
  • Classification
  • Computational Science
  • Distortion
  • Energy Bands
  • Ground State
  • Military Research
  • Q Band
  • Security
  • Spectra
  • Spectroscopy
  • Vapor Phases

Readers

  • Materials Science and Engineering.
  • Organic Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Space