Identification and characterization of 1,2-BN cyclohexene using microwave spectroscopy

Kukolich, Stephen G.

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https://hdl.handle.net/2142/91065 Copy

Description

Title

Identification and characterization of 1,2-BN cyclohexene using microwave spectroscopy

Author(s)

Kukolich, Stephen G.

Contributor(s)

• Liu, Shih-Yuan
• Ishibashi, Jacob S. A.
• Daly, Adam M.
• Sun, Ming

Issue Date

2016-06-22

Keyword(s)

Spectroscopy as an analytical tool

Abstract

\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.3]{newH10b.eps} \end{wrapfigure} 1,2-BN Cyclohexene was produced from 1,2-BN Cyclohexane through the loss of H$_2$ and characterized and identified using a pulsed-beam Fourier-transform microwave spectrometer. The first microwave spectra for 1,2-$^{10}$BN Cyclohexene 1,2-$^{11}$BN Cyclohexene have been measured in the frequency range of 5.5-12.5 GHz, providing accurate rotational constants and nitrogen and boron quadrupole coupling strengths for two isotopologues. High-level ab initio calculations provided rotational constants and quadrupole coupling strengths for the precursor 1,2-BN Cyclohexane (C$_4$H$_{12}$BN) and 1,2-BN Cyclohexene(C$_4$H$_{10}$BN). Calculated molecular properties for 1,2-BN Cyclohexene are in very good agreement with measured parameters. Calculated parameters for the starting material, 1,2-BN Cyclohexane do not agree with the experimental data. Rotational constants for 1,2-$^{11}$BN Cyclohexene are A = 4702.058(2) MHz, B = 4360.334(1) MHz and C = 2494.407(1) MHz. The inertial defect is $\Delta$$_0$ = -20.78 amu-\AA$^2$ clearly indicating a nonplanar structure. These microwave experiments show that heating the initial compound, 1,2-BN Cyclohexane, to 60 C in a 1 atm neon stream results in the loss of H$_2$ and conversion to 1,2-BN Cyclohexene. This appears to be the first characterization of the 1,2-BN Cyclohexene monomer.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

Permalink

http://hdl.handle.net/2142/91065

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Copyright 2016 by the authors

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