A Theoretical Treatment of the Absorption and Emission Properties of Cu(II) Porphyrin

Abstract

We examine the electronic spectrum of Cu(II) Porphyrin using the Intermediate Neglect of Differential Overlap (INDO) model that has been specifically parametrized for spectroscopy at the configuration interaction level of theory. The isolated molecule is predicted to have a trip-doublet absorption, corresponding to porphyrin triplets, at about 9,000/cm and 13,900/cm.The Q band is calculated at 15,900/cm, in good accord with experimental values. We predict a normal emission in this case, as is observed. We find that chelating in the fifth position with a strong ligand such as pyridine leads to a state in energy below the Q band that is mostly d(z squared)>d(x squared-y squared) but with appreciable a2u(Pi)>d(x squared-y squared) character. We postulate that it is the presence of this state that quenches the emission when Cu(II) porphyrins are complexed with strong fifth or fifth and sixth position ligands. jg

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Document Details

Document Type
Technical Report
Publication Date
Apr 18, 1995
Accession Number
ADA293669

Entities

People

  • Krassimir Stavrev
  • Michael C. Zerner

Organizations

  • University of Florida

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  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Absorption
  • Abstracts
  • B Band
  • Charge Transfer
  • Chemical Engineering
  • Chemistry
  • Geometry
  • Ground State
  • Military Research
  • New York
  • North Carolina
  • Q Band
  • Quantum Mechanics
  • Surface Warfare
  • Two Dimensional
  • United States
  • Universities

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  • Electrochemical Surface Science
  • Materials Science and Engineering.

Technology Areas

  • Microelectronics