A Partial Exploration of the Potential Energy Surfaces of SCN and HSCN: Implications for the Enzyme-Mediated Detoxification of Cyanide

Abstract

Cyanide (CN) is considered to be a terrorist chemical weapon due to its ready availability in multikilogram quantities and multi-modal means of intoxication. The body uses the sulfur transferase enzyme rhodanese to detoxify cyanide via conversion of cyanide to thiocyanate. This paper explores the potential energy surfaces for the conversion of cyanide anion and hydrogen cyanide to thiocyanate anion and thiocyanic acid, respectively. The potential energy surface for the conversion of cyanide anion to thiocyanate shows that the formation of thiocyanate (SCN) is vastly preferred to formation of its isomer SNC. However, the potential energy surface for the conversion of hydrogen cyanide to thiocyanic acid reveals that the formation of HSCN and HNCS would be relatively equal. The failure for analytical methods to detect HNCS is rationalized by the observation that deprotonation of either HNCS or HSCN leads to the same thiocyanate anion.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 2009
Accession Number
ADA539818

Entities

People

  • Mark A. Zottola

Organizations

  • University of Alabama at Birmingham

Tags

Communities of Interest

  • Biomedical
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Atoms
  • Biomedical Research
  • Chemical Synthesis
  • Chemical Weapons
  • Chemistry
  • Density Functional Theory
  • Department Of Defense
  • Electron Density
  • Electrons
  • Energy
  • Hydrogen Cyanide
  • Potential Energy
  • Quantum Mechanics
  • Raman Spectra
  • Raman Spectroscopy
  • Spectroscopy
  • Topology

Readers

  • Naval Architecture and Marine Engineering.
  • Quantum Chemistry
  • Toxicology/Environmental Toxicology