Status of theoretical modeling of tautomerization in free-base porphyrin

Authors
Maity, DK Truong, TN
Citation
Dk. Maity et Tn. Truong, Status of theoretical modeling of tautomerization in free-base porphyrin, J PORPHYR P, 5(3), 2001, pp. 289-299
Citations number
61
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
ISSN journal
10884246 → ACNP
Volume
5
Issue
3
Year of publication
2001
Pages
289 - 299
Database
ISI
SICI code
1088-4246(200103)5:3<289:SOTMOT>2.0.ZU;2-B
Abstract
We provide a review on the status of theoretical modeling of tautomerizatio n in free-base porphyrin. We focus our discussion on several aspects, namel y: (1) potential surfaces for both the stepwise and concerted mechanisms ca lculated at different levels of theory, (2) solvent effects and (3) kinetic s. The importance of quantum mechanical tunneling in this double hydrogen a toms transfer process is analyzed. Copyright (C) 2001 John Wiley & Sons, Lt d.