A prochiral precursor in space? Accurate laboratory characterization of acetylacetylene in the cm-wave region

Decoding millimetre-wave spectra of 2-iminopropanenitrile, a candidate for astronomical observations

“…We note that when the data from Groner et al (1987) are re-fitted keeping the I α fixed at the theoretical value of 3.17 uÅ 2 , which falls into the range typically found in molecules exhibiting methyl top internal rotation (Demaison et al 1987), the barrier height changes to 571.2(18) cm −1 , which is very close to the value determined from the present analysis (see Table A .5). Also, the ϵ 10 value obtained from the ER-HAM analysis is reasonably close to the values found for other molecules with sufficiently high barriers (Lengsfeld et al 2021).…”

The two-top molecule 3-penten-2-one: Acetyl methyl torsion in α,β-unsaturated ketones

“…showing that the combination CCSD/cc-pVTZ//B3LYP-D3/cc-pVTZ yields quite accurate values for the barrier heights [20]. CCSD energy point calculations are performed on the B3LYP-D3 optimized minimum geometry and on the transition state.…”

Laboratory spectroscopy for astrophysics: Festschrift for Stephan Schlemmer

“…Extensive rotationvibration interactions in low-lying vibrational states of CH 3 CN were revealed [70]. Investigations of slightly larger molecules involve vinylacetylene [79], acetylacetylene [62], propanoic acid [87], ethyl methyl ether [64], methyl cyanoacetate [65], and propylene oxide [66]. Among the mono-cyclic aromatic molecules are phenylpropiolonitrile [58] and imidazole [72].…”