Article Dans Une Revue Journal of Molecular Spectroscopy Année : 2023

The microwave spectra of the conformers of n-butyl nitrate

Susanna Stephens
  • Fonction : Auteur
Eléonore Antonelli
  • Fonction : Auteur
Alexander Seys
  • Fonction : Auteur
Stewart Novick
  • Fonction : Auteur
S.A. Cooke
  • Fonction : Auteur
Thomas Blake

Résumé

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 spectrum. The most stable conformer features a butyl chain with an anti-gauche-anti conformation (AGA) where the γcarbon atom is about 64° out of the nitrate plane. For this conformer, spectra of all 13 C and 15 N 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 14 N nuclear quadrupole coupling constants could be deduced and compared to the theoretical values.

Fichier principal
Vignette du fichier
BuNO3_HAL.pdf (430.02 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-04866271 , version 1 (06-01-2025)

Identifiants

Citer

Susanna Stephens, Eléonore Antonelli, Alexander Seys, Ha Vinh Lam Nguyen, Stewart Novick, et al.. The microwave spectra of the conformers of n-butyl nitrate. Journal of Molecular Spectroscopy, 2023, 397, pp.111824. ⟨10.1016/j.jms.2023.111824⟩. ⟨hal-04866271⟩
7 Consultations
1 Téléchargements

Altmetric

Partager

More