A conformational study of butyryl chloride using chirped pulse Fourier transform microwave spectroscopy and quantum chemical calculations

Some Geometric and Electronic Structural Effects of Perfluorinating Propionyl Chloride

“…No off-diagonal χ components determined. No uncertainties given. b Reference . c Reference . d Reference . e Reference . f Reference . g Standard errors (1σ, 67% confidence level) in units of the least significant figure. h The asymmetry of the χ tensor in the principal axes system, η x = (χ x x − χ y y )/χ z z . i The angle between the z and a axis. j The angle between the Cl−C bond axis and the ( a , b ) axes. k Taken from the calculated structure. …”

Microwave spectrum of 1-bromobutane

“…All conformers are determined to be prolate asymmetric type rotors (κ~ -0.87 to -0.99 for all five conformers). Due to bromine nuclear quadrupole coupling, rotational transitions exhibited hyperfine splitting [21][22][23]…”

“…As bromine has nuclear spin I = 3/2, which induces hyperfine structure in the molecular spectrum, hyperfine splittings generated by bromine have been observed in the microwave spectra of bromine substituted saturated [7][8][9][10][11][12][13][14][15], unsaturated [16][17][18][19][20][21][22], and ring [23][24][25][26] compounds. In this paper, the rotational spectrum and ab initio calculations of 1-bromobutane have been analyzed as one of the series of the 1-bromoalkanes.…”