S-Nitrosation of Aminothiones

J Org Chem. 2015 Jul 17;80(14):6951-8. doi: 10.1021/acs.joc.5b00313. Epub 2015 Jul 6.

Abstract

Nitrosation reactions span a diverse range of applications, from biochemistry to industrially important processes. This study examines nitrosation of aminothiones in acidic solutions and re-evaluates currently accepted diffusion limits and the true nature of the nitrosating agent for nitrous acid initiated reactions. Experimental measurements from stopped-flow UV/vis spectrophotometry afforded derivation of equilibrium constants and reaction enthalpies. Apparent Keq corresponds to 559-382 M(-2) for thioacetamide (TA, 15-25 °C) and 12600-5590 M(-2) for thiourea (TU, 15-35 °C), whereas the reaction enthalpies amount to -27.10 ± 0.05 kJ for TA and -29.30 ± 0.05 kJ for TU. Theoretical calculations via a thermochemical cycle agree well with reaction free energies from experiments, with errors of -2-4 kJ using solvation method SMD in conjunction with hybrid meta exchange-correlation functional M05-2X and high-accuracy multistep method CBS-QB3 for gas-phase calculations. The kinetic rates increase with acidity at activation energies of 54.9 (TA) and 66.1 kJ·mol(-1) (TU) for the same temperature range, confirming activation-controlled reactions. At pH 1 and below, the main decomposition pathway for the S-nitroso species leads to formation of nitric oxide.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acids / chemistry
  • Kinetics
  • Nitric Oxide / chemistry*
  • Nitrosation
  • Quantum Theory
  • Solutions / chemistry
  • Spectrophotometry, Ultraviolet
  • Thermodynamics
  • Thiones / chemistry*

Substances

  • Acids
  • Solutions
  • Thiones
  • Nitric Oxide