Abstract
This chapter illustrates how quantum chemical calculations can be used to elucidate structural and functional aspects of tetrapyrrole cofactors, focusing on porphyrins, cobalamins, coenzyme F430, and chlorophyll. A particular emphasis is put on the biochemical significance of axial ligands, which can tune the function of the tetrapyrroles. With the use of quantum chemical calculations, it is possible to draw important conclusions regarding aspects of tetrapyrroles that could not otherwise be accessed. The results show that the general reactivity is mainly determined by the metal and the tetrapyrrole ring system, whereas the electronic structure and reactivity are tuned by the choice of axial ligands, providing a unique insight into the design of cofactors in nature.
| Original language | English |
|---|---|
| Title of host publication | Computational modeling for homogeneous and enzymatic catalysis |
| Editors | K. Morokuma, J Musaev |
| Publisher | John Wiley & Sons Inc. |
| Pages | 27-56 |
| ISBN (Print) | 978-3-527-31843-8 |
| Publication status | Published - 2008 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry
Free keywords
- QM/MM
- coenzyme F430
- coenzyme B12
- chlorophyll
- haem
- density functional theory