Torsional analysis of 2-butynol

Add time:08/22/2019    Source:sciencedirect.com

The microwave spectrum of 2-butynol, CH3CCCH2OH, has been investigated in the frequency range of 6–26.5 GHz. The spectra of the A and E torsional states were observed using Fourier transform microwave spectroscopy. Due to the presence of the cylindrically symmetric CC “spacer” between the methyl group and the rest of the molecule, the barrier to internal rotation, V3, is only 7 cm−1. One conformer of 2-butynol was observed and assigned. The spectrum was analyzed with the ρ-axis method using a very flexible Hamiltonian which gives a fit an order of magnitude better than that obtained with more standard code for internal rotation. The spectroscopic constants are: 23744.(18), 2093.429(1), 1966.358(1), and −400.34(2) MHz for A, B, C, and Dab; 0.48(1) kHz, −30.3(4) kHz, and 4.5(5) MHz for ΔJ, ΔJK, and ΔK; and 0.1406(6), 6.93(9) cm−1, −33.4(7) kHz, and 192.0(9) GHz for ρ, V3, LV, and F, respectively. The root mean squared error of the fit is 14 kHz. The angles between the internal rotor axis and principal axes are θa=12°, θb=78°, with θc held fixed at 90°.

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