Non-covalent interactions from the point of view of quadrupolar nucleus: the energetically similar structures of bromobenzene…styrene oxide

Obenchain, Daniel A.

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https://hdl.handle.net/2142/107308 Copy

Description

Title

Non-covalent interactions from the point of view of quadrupolar nucleus: the energetically similar structures of bromobenzene…styrene oxide

Author(s)

Obenchain, Daniel A.

Contributor(s)

• Schnell, Melanie
• Perez, Cristobal

Issue Date

2020-06-22

Keyword(s)

Non-covalent interactions

Abstract

Rotational spectroscopy is often used to determine the gas-phase structures of weakly bond complexes. When combined with the power of quantum chemical calculations, relative stabilities of various conformations can be confirmed. Occasionally, complexes with more than one structure are observed, and experimentally the relative intensities of the rotational transitions lead to a nearly 50/50 estimation of the conformational population in the measurement. If it happens that the relative energies predicted computationally are nearly identical for two conformers, the question of which structure is favored is left unanswered. To this end, we present a rotational spectroscopic study on two conformations of a bromobenzene-styrene oxide complex that are nearly equivalent in energy, but structurally different. In the 2-8 GHz region, the observed nuclear hyperfine structure from the $^{79}$Br and $^{81}$Br nuclei (I=3/2) are used to fit the nuclear quadrupole couple tensor. For each bromine isotope, the diagonalized nuclear quardrupole tensor is used to confirm the favored structure. Results are presented along side symmetry-adapted perturbation theory (SAPT) calculations of the interaction energies. A brief comparison to similar halogenated analogs is also presented. %\begin{wrapfigure} %\includegraphics[scale=0.3]{two_complex_figure.eps} %\end{wrapfigure}

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

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http://hdl.handle.net/2142/107308

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Copyright 2020 is held by the Author(s)

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