The microwave spectra of the conformers of $\mathcal{n}$-butyl nitrate

Stephens, Susanna L.; Antonelli, Eléonore; Seys, Alexander B.; Nguyen, Ha Lam; Novick, Stewart E.; Cooke, S. A.; Blake, Thomas A.

doi:10.1016/j.jms.2023.111824

The microwave spectra of the conformers of $$\mathcal{n}$$-butyl nitrate

Journal Article · Wed Aug 23 00:00:00 EDT 2023 · Journal of Molecular Spectroscopy

DOI:https://doi.org/10.1016/j.jms.2023.111824· OSTI ID:2305487

Stephens, Susanna L. ^[1]; Antonelli, Eléonore ^[2]; Seys, Alexander B. ^[1]; Nguyen, Ha Lam ^[3]; Novick, Stewart E. ^[1]; Cooke, S. A. ^[4]; ^[5]

Wesleyan University, Middletown, CT (United States)
University Paris Est Creteil and Université Paris Cité (France)
University Paris Est Creteil and Université Paris Cité (France); Institut Universitaire de France (IUF), Paris (France)
State University of New York (SUNY), Purchase, NY (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Chemical Physics and Analysis

We report the microwave spectrum of n-butyl nitrate was recorded in the 5 to 20 GHz frequency range using broadband chirp and narrowband pulse excitation molecular jet Fourier transform microwave spectrometers. A quantum chemistry structural analysis yielded thirteen stable conformers. Among them, the five most energetically stable conformers were observed in the experimental spectra. The most stable conformer features a butyl chain with an anti-gauche-anti conformation (AGA) where the γ-carbon atom is about 64° out of the nitrate plane. For this conformer, spectra of all ¹³C and ¹⁵N minor isotopologues could be measured. The conformer with a straight butyl chain (AAA), and three other conformers (GAA, GGA, and AGG) were also observed. Accurate rotational constants, centrifugal distortion constants, and ¹⁴N nuclear quadrupole coupling constants could be deduced and compared to the theoretical values.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF); European Union

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2305487

Alternate ID(s):: OSTI ID: 2369059

Report Number(s):: PNNL-SA--185422

Journal Information:: Journal of Molecular Spectroscopy, Journal Name: Journal of Molecular Spectroscopy Vol. 397; ISSN 0022-2852

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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