PubMed · 14169949
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E BOYLAND. 1964. POLYCYCLIC HYDROCARBONS.. https://doi.org/10.1093/oxfordjournals.bmb.a070304
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The surprising and complex transformation of benaphthamycin B to give quinone 2a is investigated theoretically with a model compound, 1,5-dihydroxy-4-methoxy-2,3-dimethylanthraquinone (3). The detailed study is performed using both DFT and perturbation theory under inclusion of solvent effects. Several individual steps (reduction and hydrolysis, water elimination, ether cleavage, and oxidation) of the proposed reaction cascade calculated at the PCM-MP2/6-31G(d)//B3LYP/6-31G(d) level of theory are presented and discussed. It is shown that the key step, the ether cleavage as an S(N)2 reaction leading to the anthrone 12a, possesses a smaller activation barrier compared to the alternative process yielding 12b. Therefore, the formation of the thermodynamically preferred model quinone 13a is also the kinetically favored pathway: The results of the calculated model reaction should also be valid for benaphthamycin B (1).
An existing method was adapted to the purpose and validated in-house according to the IUPAC harmonised guideline for the determination of 15 EU priority polycyclic aromatic hydrocarbons (PAHs) in primary smoke condensates (PSCs) that are used to produce smoke flavourings for human consumption. Limits of detection (LOD) varied between 0.1 and 1.3 microg/kg, limits of quantitation (LOQ) between 0.5 and 4 microg/kg for the various PAHs in PSCs. The coefficient of variance of the repeatability was between 0.7% (benzo[a]pyrene) and 30% (dibenzo[a,h]pyrene) relative standard deviation, depending on the analyte. The recoveries varied between 100 and 102% (dibenzo[a,l]pyrene) and 69-83% (dibenzo[a,h]pyrene) over the analytical range of 5-35 microg/kg.
High resolution S0-->Sn and T1-->Tn electronic absorptions and B-type delayed fluorescence of 1,2,7,8-dibenzanthracene in polymethylmethacrylate (PMMA) were experimentally observed by flash and laser flash photolysis technique. Dibenzanthracene (hereafter DBA) molecules were excited in a two-step process. In the first step, an excited singlet is created, which undergoes intersystem crossing to triplet state, then T-T absorption creates an excited triplet dibenzanthracene molecule, which returns to the first excited singlet level by intersystem crossing. The re-created first excited singlet of dibenzanthracene decays back to the ground state by emitting B-type of delayed fluorescence, which was observed at the same emission band of prompt (normal) fluorescence, and R-, E-, P-types of delayed fluorescences. For normal fluorescence, S1 state is decaying to S0 ground state. For E- and P-type of delayed fluorescences, T1 state is decaying to S0 via S1 state, and for B-type of delayed fluorescence, T2 state is decaying to S0 via S1 state. The spectrum image showing the absorption/emission bands mentioned was also examined by image processing techniques in order to improve the visual experience of each band by localizing to a specific region of interest (ROI). Experimental results illustrate how the exact location of emission/absorption bands was clearly extracted from the spectral image and further improvements in the visual detection of absorption/emission bands.