Dipole-bound anions of ethylene glycol dimers. Theoretical ab initio study

✍ Scribed by Yasser Elkadi; Ludwik Adamowicz

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 511 KB
• Volume: 261
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00999-2

✦ Synopsis

Ab initio calculations have been performed to determine the electron affinity of the ethylene glycol molecule and its dimer. Although, as determined, the glycol molecule has only a marginal ability to bind an excess electron, the three glycol H-bonded dimers, whose structures were found in the calculations, have much higher electron affinity values. In all cases the excess electron is bound by the dipole field of the complex. The attachment of the excess electron lowers the relative energy differences between the three complexes, making their coexistence more probable.