UNRAVELING PROTON TRANSFER IN STEPWISE HYDRATED N-HETEROCYCLIC ANIONS

Kelly, John T.

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

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

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

Language

English

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

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