For the compounds promising for use as n-type semiconductors in organic electronics and energy storage devices, hexaazatrinaphthylene (HATNA) and its derivative hexamethoxy-hexaazatrinaphthylene (HMHATA), the monomolecular processes occurring under the exposure of molecules to low-energy (0-15 eV) free electrons were studied by means of resonant electron capture negative ion mass spectrometry. Resonant electron attachment results in the formation of eminently long-lived molecular negative ions (MNIs) in an abnormally wide range of incident electron energy (E) from 0 to 5-7 eV. For both compounds, this observation serves as an indication of the strong electron-accepting properties and high stability of MNIs against electron autodetachment.
View Article and Find Full Text PDFMacrocyclic tetrapyrrolic compounds, such as naturally occurring or artificial porphyrins and phthalocyanines, have unique and highly attractive properties for applications in medicine and technology. The interaction of free-base phthalocyanine (HPc) and tetraphenylporphyrin (HTPP) molecules with low-energy (0-15 eV) electrons was studied in vacuo by means of negative ion resonant electron capture mass spectrometry. Close similarities in formation and decay of negative ions of these compounds were revealed.
View Article and Find Full Text PDFThe electronic spectra, kinetic regularities, and the mechanism of decay of the cis and trans isomeric forms of 4-[(2E)-1-methylbut-2-en-1-yl]phenylnitroso oxide (2) were studied by flash photolysis and product analysis. The mechanism of the consumption of this nitroso oxide is the same as the one proposed earlier for 4-methoxyphenylnitroso oxide. The trans-2 isomer is converted into cis-2, which undergoes cyclization to the substituted benzo[d][1,2,3]dioxazole 3.
View Article and Find Full Text PDFReliability of calculated (1)H and (13)C NMR chemical shifts for various classes of organic compounds obtained with gauge-invariant atomic orbital (GIAO) approach has been studied at the PBE/3ζ level (as implemented in PRIRODA code) using linear regression analysis with experimental data. Empirical corrections for the calculated chemical shifts δ(H,calc) = δ(PBE/3ζ) - 0.08 ppm (RMS 0.
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