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Author(s):Walters, Nicholas A.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Esselman, Brian J.; Amberger, Brent K.
Subject(s):Small molecules
Abstract:Formyl azide (chem{HC(O)N_3}) is a highly unstable molecule (t$_{1/2}$$sim$2 hours at room temperature as a gas) that has only recently been studied spectroscopically by UV, IR, Raman and NMR methods.footnote{Banert, K. et al. emph{Angew. Chem. Int. Ed.} textbf{2012}, 51, 4718-4721}footnote{Zeng, X. et al. emph{Angew. Chem. Int. Ed.} textbf{2013}, 52, 3503-3506} We have synthesized formyl azide and obtained its absorption spectrum at room temperature over the range 250-360 GHz. As in the case of carbonyl diazide,footnote{Amberger, B.K. et al. emph{J. Mol. Spectrosc.} textbf{259}, (2014) 15-20} two conformers are expected for chem{HC(O)N_3}, with the emph{syn}-isomer 2.8 kcal/mol lower in energy than the emph{anti}-isomer (CCSD(T)/ANO1). Calculations at the same level of theory and the same basis set predict the dipole moments for the emph{syn}-isomer ($mu$ = 1.56 D) and emph{anti}-isomer ($mu$ = 2.56 D). These calculations also indicate that emph{b}-type transitions should dominate the emph{syn}-isomer spectrum, while emph{a}-type transitions become more significant in the case of the emph{anti}-isomer. Despite the emph{anti}-isomer having a larger dipole moment, the emph{syn}-isomer still gives rise to all the dominant features of the spectrum. Thus far, five vibrational states (nub{9}, nub{12}, 2nub{9}, nub{9} + nub{12}, nub{11}) have been studied for the emph{syn}-isomer, with the highest energy state nub{11} = 582.6 wn. Searches for the spectra of the emph{anti}-isomer are ongoing.
Issue Date:26-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:Conference Paper / Presentation
Date Available in IDEALS:2016-01-05

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