Radicalicity: A scale to compare reactivities of radicals

Béla Fiser, Zoltán Mucsi, Enrique Gómez-Bengoa, Béla Viskolcz, Svend J.Knak Jensen, Imre G. Csizmadia

Research output: Article

1 Citation (Scopus)

Abstract

Electronic structure calculations are used to derive thermodynamics data for the reaction Q + H2 → QH + H, where Q is a spin- radical. Data are obtained both for the gas and aqueous phase. Analysis of scaled relative free energy- and enthalpy changes for a set of 29 radicals inspires introduction of a radicalicity scale. This scale offers a simple measure of the reactivities of the different radicals.

Original languageEnglish
Pages (from-to)99-101
Number of pages3
JournalChemical Physics Letters
Volume618
DOIs
Publication statusPublished - jan. 2 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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