Influence of substituents in pyrrole rings on electronic structure and molecular electrostatic potentials of porphyrins |
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| Authors: | V. Ya. Zayats V. M. Pinchuk V. V. Lobanov |
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| Affiliation: | (1) Kiev Polytechnic University, USSR;(2) L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev |
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| Abstract: | The distributions of the molecular electrostatic potential in the central cavities of the free bases protoporphyrin IX, mesoporphyrin IX, etioporphyrin III and of their mono- and dianions have been calculated. An analysis has been made of the influence of substituents in the pyrrole rings of the investigated porphyrins on the potential distribution in their central cavities and the possible mechanism for addition of protons to the appropriate dianions.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 3, pp. 335–339, May–June, 1988. |
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