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Flavin-related Compounds: 3-Ethyl-lumiflavin. Combined DFT, NMR, X-ray and EI Mass Spectral Study

Sikorska E., Hernando J., Bourdelande J. L., Khmelinskii I., Kubicki M., Komasa A., Prukała D., Sikorski M.

Polish Journal of Chemistry

2008

Vol. 82, nr 11

2141-2152

3-Ethyl-lumiflavin was characterized by a variety of methods. Laser flash photolysis measurements in methanol solutions yielded a triplet state living 9.5 ms and a radical species living 91mi s, with steady-state photolysis quantum yields below 10-5. Fluorescence life time of 4.5 ns and quantum yield of 0.16 was recorded in aqueous solu tions. Crystal structure determined by X-ray diffraction was quite similar to the geometry of an isolated molecule calculated using the DFT approach, with the observed differences attributable to a non linear hydrogen bond existing in the crystal solid. EI mass spectra revealed a fragmentation path specific to this compound and in existent in lumiflavin or other similar compounds, due to ejection of a C2H5-N=C=O molecule, containing the ethyl substituent of the parent molecule.

Quantum chemical studies of Cl-...HNO comlex in the singlet and triplet electronic states

Latajka Z., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2001

Vol. 49, No. 2

125-131

The structure and energetics of the hydrogen bonded complex formed between HNO and Cl- in the singlet and triplet states was investigated at the MP2 level with 6-31+ G(d, p) basis set. It is shown that the complex is strongly bound. The binding energy of the complex calculated at the MP4(SDTQ)/6-311++ G(2d,2p) level is -15.42 kcal/mol for the singlet state and —25.75 kcal/mol for the triplet state.