Next Article in Journal
The New Graphene Family Materials: Synthesis and Applications in Oxygen Reduction Reaction
Next Article in Special Issue
The Distribution and Strength of Brönsted Acid Sites on the Multi-Aluminum Model of FER Zeolite: A Theoretical Study
Previous Article in Journal
Microporous Zeolites as Catalysts for the Preparation of Decyl Glucoside from Glucose with 1-Decanol by Direct Glucosidation
Article Menu
Issue 1 (January) cover image

Export Article

Open AccessFeature PaperReview
Catalysts 2017, 7(1), 2; doi:10.3390/catal7010002

Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations

LAQV-REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal
Authors to whom correspondence should be addressed.
Academic Editor: José R. B. Gomes
Received: 4 November 2016 / Revised: 5 December 2016 / Accepted: 20 December 2016 / Published: 23 December 2016
(This article belongs to the Special Issue Computational Methods and Their Application in Catalysis)
View Full-Text   |   Download PDF [490 KB, uploaded 23 December 2016]   |  


The importance of epoxides as synthetic intermediates in a number of highly added-value chemicals, as well as the search for novel and more sustainable chemical processes have brought considerable attention to the catalytic activity of manganese and iron complexes towards the epoxidation of alkenes using non-toxic terminal oxidants. Particular attention has been given to Mn(salen) and Fe(porphyrin) catalysts. While the former attain remarkable enantioselectivity towards the epoxidation of cis-alkenes, the latter also serve as an important model for the behavior of cytochrome P450, thus allowing the exploration of complex biological processes. In this review, a systematic survey of the bibliographical data for the theoretical studies on Mn- and Fe-catalyzed epoxidations is presented. The most interesting patterns and trends are reported and finally analyzed using an evaluation framework similar to the SWOT (Strengths, Weaknesses, Opportunities and Threats) analysis performed in enterprise media, with the ultimate aim to provide an overview of current trends and areas for future exploration. View Full-Text
Keywords: theoretical modeling; density functional theory; reaction mechanism; iron; manganese theoretical modeling; density functional theory; reaction mechanism; iron; manganese

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Teixeira, F.; Cordeiro, M.N.D.S. Strengths, Weaknesses, Opportunities and Threats: Computational Studies of Mn- and Fe-Catalyzed Epoxidations. Catalysts 2017, 7, 2.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top