University of Illinois Urbana-Champaign

An investigation of the nuclear quadrupole coupling tensors of 2-bromopyridine using the Extended Townes-Dailey analysis

Novick, Stewart E.

Content Files
1327439.pptx
3617.pdf

Permalink

https://hdl.handle.net/2142/104220

Description

Title
An investigation of the nuclear quadrupole coupling tensors of 2-bromopyridine using the Extended Townes-Dailey analysis
Author(s)
Novick, Stewart E.
Contributor(s)
  • Cooke, S.A.
  • Jimenez-Hoyos, Carlos A.
  • Pringle, Wallace C.
  • Stephens, Susanna L.
  • Arsenault, Eric A.
  • Chung, Angela Y.
Issue Date
2019-06-19
Keyword(s)
Structure determination
Date of Ingest
  • 2019-07-15T22:16:23Z
  • 2020-01-25T19:29:28Z
Abstract
The rotational spectrum of 2-bromopyridine was measured with a cavity FTMW spectrometer, and the complete nuclear quadrupole coupling tensors of $^{79}$Br, $^{81}$Br, and $^{14}$N were determined. These tensors are interpreted using the Extended Townes-Dailey (ETD) analysis\footnote{S.~E.~Novick \textit{J.~Mol.~Spectrosc.} \underline{\textbf{267}}~13-18,~2011.}. which allows us to predict orbital electron populations. These results are compared to \textit{ab initio} Intrinsic Atomic Orbital (IAO) populations. The ETD analysis for the $^{14}$N nucleus requires expressing the orbitals as \textit{sp}$^{2}$ hybrids and performing rotations on the measured quadrupole tensors and the calculated IAO populations.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104220
DOI
https://doi.org/10.15278/isms.2019.WI07
Copyright and License Information
Copyright 2019 Stewart E. Novick

Owning Collections

Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY