University of Illinois Urbana-Champaign

UNRAVELING PROTON TRANSFER IN STEPWISE HYDRATED N-HETEROCYCLIC ANIONS

Kelly, John T.

Content Files
1320.pdf
484440.pptx

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https://hdl.handle.net/2142/79397

Description

Title
UNRAVELING PROTON TRANSFER IN STEPWISE HYDRATED N-HETEROCYCLIC ANIONS
Author(s)
Kelly, John T.
Contributor(s)
  • Tschumper, Gregory S.
  • Bowen, Kit
  • Hammer, Nathan I
Issue Date
22-Jun-15
Keyword(s)
Ions
Date of Ingest
2016-01-05T20:02:09Z
Abstract
Depending upon the number and location of nitrogen atoms in a N-heterocyclic azabenzene, the addition of a single water molecule can result in a positive electron affinity. The transfer of a proton from a solvating water azine base can be induced by excess electron attachment. Here we explore this phenomenon through the use of photoelectron spectroscopy and electronic structure theory. Carefully calibrated density functional theory (DFT) computations indicate that the excess electron predominantly resides in a $pi$* orbital of the heterocycle.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/79397

Owning Collections

Abstracts & Presentations - 2015 International Symposium on Molecular Spectroscopy PRIMARY