An investigation of the nuclear quadrupole coupling tensors of 2-bromopyridine using the Extended Townes-Dailey analysis
Novick, Stewart E.
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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
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.
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