Journal
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
Volume 5, Issue 3, Pages 289-299Publisher
WORLD SCI PUBL CO INC
DOI: 10.1002/jpp.314
Keywords
mechanism; kinetics; direct dynamics; variational transition state theory; tunneling; porphyrin; hydrogen migration; tautomerization
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We provide a review on the status of theoretical modeling of tautomerization in free-base porphyrin. We focus our discussion on several aspects, namely: (1) potential surfaces for both the stepwise and concerted mechanisms calculated at different levels of theory, (2) solvent effects and (3) kinetics. The importance of quantum mechanical tunneling in this double hydrogen atoms transfer process is analyzed. Copyright (C) 2001 John Wiley & Sons, Ltd.
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