Photo-induced reactions between glyoxal and hydroxylamine in cryogenic matrices

The following supporting information can be downloaded at: www.mdpi.com/xxx/s1, Table S1: The comparison of the observed wavenumbers (cm^-1) and wavenumber shifts (Δν = νGH – νM) for the Gly-HA (GH) complexes present in the Ar and N₂ matrices with the corresponding calculated values for the complexes I_GH and II_GH. In parentheses the calculated bands intensities are given (km mol^-1); Figure S1: The spectra of the CHOCHO/Ar(N₂) (a), NH₂OH/Ar(N₂) (b) and CHOCHO/NH₂OH(ND₂OH)/Ar(N₂) (c) matrices recorded after matrix deposition at 11 K. The bands of Gly-HA complexes are indicated by the arrows. Dashed and solid arrows correspond to the I_GH and II_GH structures, respectively; Figure S2: The MP2/6-311++G(2d,2p) optimized structures of the hydroxyketene-hydroxylamine, I_HKH - XII_HKH, complexes. The ∆E^CP_(ZPE) binding energies in kJ mol^-1 are given in parentheses. The intermolecular distances are given in Å; Table S2: Selected geometrical parameters of the hydroxylamine and hydroxyketene subunits in their binary complexes (I_HKH-VI_HKH). For comparison the corresponding parameters of the monomers (M) are also given. The complexes are numbered in the same way as presented in Fig. S2. Bond distances are given in Å, angles in º; Table S3: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1) and intensities (I, km mol^-1) for HA and HA_d; Table S4: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1), intensities (I, km mol^-1) and potential energy distribution (PED) for HK and HK_d; Table S5: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1) and intensities (I, km mol^-1) for HK-HA complexes (I_HKH-VI_HKH); Table S6: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1) and intensities (I, km mol^-1) for deuterated hydroxylamine-hydroxyketene complexes (I_HKH-d-VI_HKH-d); Figure S3: The optimized structures of the hydroxy(hydroxyamino)acetaldehyde, HHA. The computed ∆E_(ZPE) energies of HHA conformers in respect to the energy of the most stable conformer, I_HHA, in kJ mol^-1 are given in parentheses; Table S7: Selected geometrical parameters of the conformers of (hydroxy(hydroxyamino)acetaldehyde (I_HHA- XI_HHA). The atoms are numbered in the same way as presented in Fig. S3. Bond distances are given in Å, angles in º; Table S8: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1), intensities (I, km mol^-1) and PED for I_HHA and I_HHA-d; Table S9: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1), intensities (I, km mol^-1) and PED for II_HHA and II_HHA-d; Table S10: Calculated harmonic (ν) and anharmonic (ν_anh) wavenumbers (cm^-1) and intensities (I, km mol^-1) for conformers of HHA (I_HHA-VI_HHA).