A joint experimental and theoretical determination of the structures of oxidized and reduced molecules

Sunwoo Kang, Min Hee Park, Hochun Lee, Young Kyu Han

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

In a joint study involving electrochemical experiments and density functional calculations, we determined the oxidized and reduced structures of ethylene carbonate (EC), vinylene carbonate (VC), N-methyl-ε-caprolactam (Me-CL), and N-acetyl-ε-caprolactam (Ac-CL). This study reveals that the four molecules maintain their ring structures under the one-electron oxidation condition. Me-CL and Ac-CL have linear chain forms, whereas EC and VC still have ring-structures under the one-electron reduction condition. We suggest that such a collaborative study, including both experimentation and theory, is a simple and practical method for determining the structures of oxidized and reduced molecules.

Original languageEnglish
Pages (from-to)83-86
Number of pages4
JournalElectrochemistry Communications
Volume23
Issue number1
DOIs
StatePublished - Sep 2012

Keywords

  • Caprolactam
  • Density functional calculation
  • Electrolyte
  • Reductive decomposition
  • Voltammetry

Fingerprint

Dive into the research topics of 'A joint experimental and theoretical determination of the structures of oxidized and reduced molecules'. Together they form a unique fingerprint.

Cite this