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III (quartet state), and phenanthraquinoneis fully oxidized. The excited sextet state lies 1.26eV higher inenergy (single-point calculation).
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III (quartet state), and phenanthraquinoneis fully oxidized. The excited sextet state lies 1.26eV higher inenergy (single-point calculation).
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We note that the intensities of peaks in the experimental IRMPD spectra do not directly correlate with the theoretical IR intensities, because usually many photons are necessary to induce the dissociation. See also: Schroder, D.; Schwarz, H.; Milko, P.; Roithová, J. J. Phys. Chem. A 2006, 110, 8346.
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We note that the intensities of peaks in the experimental IRMPD spectra do not directly correlate with the theoretical IR intensities, because usually many photons are necessary to induce the dissociation. See also: Schroder, D.; Schwarz, H.; Milko, P.; Roithová, J. J. Phys. Chem. A 2006, 110, 8346.
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For other examples of low sensitivity of the IRMPD technique towards C-C stretches of aromatic systems, see: (a) Dopfer, O.; Lemaire, J.; Maître, P.; Chiavarino, B.; Crestoni, M.-E.; Fornarini, S. Int. J. Mass Spectrom. 2006, 149, 249-250.
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