Ritz assignment and Watson fits of the high-resolution ring-puckering spectrum of oxetane

An automated branch-assignment algorithm for rovibrational spectra of asymmetric-top molecules

“…The assignments reported in the table are those determined by our algorithm, which coincide with the assignments of Ref. [8].…”

“…The second is the FT-FIR spectrum of C 3 H 6 O (an oblate rotor) of Ref. [7,8], covering the spectral region between 52 and 145 cm À1 , with an average accuracy of 2 · 10 À4 cm À1 .…”

Interactions Between Organic Molecules and Water: Rotational Spectrum of the 1:1 Oxetane–Water complex

“…1.90(3) 1.91(2) 1.92(1) 1.88(1) 1.86(2) f/ [8] 163 (6) 184 (4) 163 (2) 172 (1) 180(5) t/ [8] 128 (3) 122 (2) 103 (1) 141 (2) 106 (3) [a] From ref. [3].…”

“…In addition, since OXE executes a ring-puckering motion with a barrier below the vibrational ground-state, its conformation is ™effective-ly∫ planar, but not exactly planar. [7,8] These two factors could alter the features of the rotational spectrum of the complex with water (OXE±W, see Figure 1), with respect to the ether±water adducts previously reported. For this reason, we decided to investigate its free-jet millimeterwave absorption spectrum.…”

“…Oxetane is a molecule which is ™effectively∫ planar, with a small barrier to ring-puckering below the ground state. [7,8] Upon formation of the complex, with water at one side of the ring, the two small minima could no longer be equivalent. We ran MP2 and B3LYP calculations with the 6-311 + + G** basis set.…”