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Updated: May 31, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Determination of the rotational diffusion tensor of porphycene by 13C and 1H spin relaxation methods
1Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland. pbernatowicz@ichf.edu.pl
Abstract:
The longitudinal (13)C and (1)H relaxation rates were determined in porphycene in CD(2)Cl(2) solution. These data, augmented by (13)C{(1)H} NOE enhancements were numerically analyzed to evaluate the rotational diffusion tensor of the molecule and the vibrational correction for the one-bond (13)C-(1)H dipolar couplings. The (13)C and (1)H relaxation data seem to be consistent with each other, and the emerging picture of the rotational dynamics of porphycene compares well with the results that can be found in the literature.
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