Computations of ESR (Electron Spin Resonance) Coupling Constants in Organic Radicals. 2. Nitro Derivatives of the Phenyl Radical

Abstract

We compute the ESR coupling constants and the geometries of a set of nitro derivatives of the phenyl radical. We consider the three mononitrophenyls, the six dinitrophenyls and 2,4,6-trinitrophenyl. The computations are based on the use of the Gaussian 82 Program Package with the STO-3G basis set. There are no experimental data available. Nitroaromatics, Coupling constants, Theoretical calculations, Phenyl radicals, Nitro radicals, Nitrogen compounds, Reprints.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1988
Accession Number
ADA205427

Entities

People

  • F. J. Seiler
  • H. F. Hameka

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Air Force
  • Availability
  • Classification
  • Colorado
  • Computations
  • Couplings
  • Electron Spin Resonance
  • Explosives
  • Free Radicals
  • Geometry
  • Nitrogen
  • Pyrotechnics
  • Resonance
  • Security
  • Spectra
  • Spin Resonance

Fields of Study

  • Chemistry

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  • Quantum Chemistry

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  • Microelectronics