The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking

• Dominic Bernhard,
• Fabian Dietrich,
• Mariyam Fatima,
• Cristóbal Pérez,
• Hannes C. Gottschalk,
• Axel Wuttke,
• Ricardo A. Mata,
• Martin A. Suhm,
• Melanie Schnell and
• Markus Gerhards

Beilstein J. Org. Chem. 2018, 14, 1642–1654, doi:10.3762/bjoc.14.140

• -chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π

• electronically excited (S1) state is analyzed, in which a destabilization of the OH∙∙∙O structure compared to the S0 state is observed experimentally and theoretically. Keywords: dispersion interactions; IR spectroscopy; quantum-chemical calculations; rotational spectroscopy; structure determination; weak

• , whereas for the UV/IR/UV spectra the IR laser was fired 2.0–3.0 ns after the UV excitation laser. The time delay between UV excitation and ionizing laser was 4.0–4.5 ns. CP-FTMW setup The rotational spectroscopy measurements were performed with the Hamburg chirped-pulse Fourier transform microwave (CP