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Proposing researcher *
Institution *
Email *
Supporting researchers (coworkers, endorsing colleagues, etc., optional) H. C. Gottschalk, A. Nejad, T. Wagner, M. A. Suhm
Publication DOI *
Molecule name * CAS number *
Observed water docking site in the 1:1 complex *
Is it thought to be the global minimum structure of the 1:1 complex?* yes -- no
Spectroscopic detection technique employed *
Wavenumber calibration procedure *
Cooling technique employed *
Lower wavenumber (in phase, hydrogen-bonded) water stretch OHb * cm-1
Estimated wavenumber accuracy * cm-1
Higher wavenumber (out-of-phase, free or less-strongly hydrogen-bonded) water stretch OHf cm-1
Information on the next-most stable docking isomer none expected
Confirming isotope substitution results acetone-d6, 13C-acetone, 18OH2 all support the assignment
Measures to secure the involved monomer conformational assignment only one monomer conformation expected
Measures to secure the water docking site assignment only one attractive docking site by symmetry, pi docking ruled out by calculation
Measures to secure the 1:1 size assignment concentration variation for both components indicates the same likely 1:1 assignment for the OHb band and its resonance partner; no complex absorption signal scales more slowly with concentration
Comments this is a regular entry after the test phase, submitted by M. Suhm on behalf of T. Fischer and co-authors