University of Illinois Urbana-Champaign

Rotational And Photoelectron Spectroscopies Meet Quantum Chemistry: N,n-diethylhydroxylamine

Salvitti, Giovanna

Content Files
TF03_1.pptx
6239.pdf

Permalink

https://hdl.handle.net/2142/116714

Description

Title
Rotational And Photoelectron Spectroscopies Meet Quantum Chemistry: N,n-diethylhydroxylamine
Author(s)
Salvitti, Giovanna
Contributor(s)
  • Sa'adeh, Hanan
  • Ciavardini, Alessandra
  • Coreno, Marcello
  • Negri, Fabrizia
  • Evangelisti, Luca
  • Melandri, Sonia
  • Maris, Assimo
Issue Date
2022-06-21
Keyword(s)
Comparing theory and experiment
Abstract
We report a combination of quantum mechanical calculations and different spectroscopic techniques used to investigate in the gas phase N,N-diethylhydroxylamine (DEHA), an important scavenger compound. The molecule has been first studied by rotational spectroscopy using Pulsed Jet Fourier Transform Microwave (PJ-FTMW) spectrometer in the 6.5-18.5 GHz frequency range and Stark modulated Free Jet Absorption Millimeter-Wave (FJ-AMMW) spectrometer in the 59.6-74.4 GHz range. Three conformers have been overall observed. They are all characterized by the hydroxyl hydrogen atom being in trans isomerism with respect to the bisector of the CNC angle. \begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.25]{Immagine2.eps} \end{wrapfigure} For the global minimum, also the $^{13}$C and $^{15}$N isotopologues have been observed in natural abundance, allowing for a partial structure determination. Ultraviolet Photoelectron Spectroscopy (UPS) and X-ray Photoelectron spectroscopy (XPS) measurements have been performed at the Gas Phase Photoemission beamline (GasPhase) of the Elettra Synchroton light laboratory (Trieste, Italy). The core (C(1s), N(1s) and O(1s)) photoemission spectra have been assigned with the support of SAC-CI/cc-pVTZ calculations. Density Functional Theory (DFT) approaches, including Time-Dependent DFT, have been exploited to reproduce the outer valence electron binding energies and peaks profiles, through the calculation of the Huang-Rhys factors. Interestingly, the structure of the first ionized cation is not that of an amine but it is similar to an N-oxoammonium compound.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116714
DOI
https://doi.org/10.15278/isms.2022.TF03
Copyright and License Information
Copyright 2022 held by the authors

Owning Collections

Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY