Dataset for Modelling Reaction Mechanisms Using Density Functional Theory : Mechanism of ortho-Hydroxylation by High-Valent Iron-Oxo Species
Joint Authors
Rajaraman, Gopalan
Ansari, Azaj
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-05
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Abstract EN
Modelling reaction mechanisms using density functional theory is one of the popular routes to underpin the course of a chemical reaction.
Although numerous publications have come out in this area, the pitfall of modelling such reactions and explicitly publishing the entire data set (structures, energies, coordinates, spin densities, etc.) which lead to the conclusions are scarce.
Here we have attempted to set a trend wherein all the computed data to underpin the reaction mechanism of ortho-hydroxylation of aromatic compounds by high-valent iron-oxo complexes (FeIII–OOH, FeIV=O, and FeV=O) are collected.
Since the structure, energetics and other details of the calculations can be employed in future to probe/understand the reactivity pattern of such species, establishing the data set is justified.
Here by analysing the presented results we also discuss in brief the presented results.
American Psychological Association (APA)
Ansari, Azaj& Rajaraman, Gopalan. 2014. Dataset for Modelling Reaction Mechanisms Using Density Functional Theory : Mechanism of ortho-Hydroxylation by High-Valent Iron-Oxo Species. Dataset Papers in Science،Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-496023
Modern Language Association (MLA)
Ansari, Azaj& Rajaraman, Gopalan. Dataset for Modelling Reaction Mechanisms Using Density Functional Theory : Mechanism of ortho-Hydroxylation by High-Valent Iron-Oxo Species. Dataset Papers in Science No. 2014 (2014), pp.1-7.
https://search.emarefa.net/detail/BIM-496023
American Medical Association (AMA)
Ansari, Azaj& Rajaraman, Gopalan. Dataset for Modelling Reaction Mechanisms Using Density Functional Theory : Mechanism of ortho-Hydroxylation by High-Valent Iron-Oxo Species. Dataset Papers in Science. 2014. Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-496023
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-496023