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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
Subject(s):Spectroscopy as an analytical tool
Abstract: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.
Issue Date:2016-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Type:Text
Language:En
URI:http://hdl.handle.net/2142/91065
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22


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