MILLIMETER-WAVE SPECTROSCOPY OF FORMYL AZIDE (HC(O)N3)

Walters, Nicholas A.

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https://hdl.handle.net/2142/79140 Copy

Description

Title

MILLIMETER-WAVE SPECTROSCOPY OF FORMYL AZIDE (HC(O)N3)

Author(s)

Walters, Nicholas A.

Contributor(s)

• McMahon, Robert J.
• Woods, R. Claude
• Esselman, Brian J.
• Amberger, Brent K.

Issue Date

26-Jun-15

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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