Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design
In this thesis, the three constituent areas of chemistry (in agreement with Jensen's quotation in his "Introduction to Computational Chemistry" book), which are construction, transformation, and properties of molecules, are addressed by means of theoretical and computational technique...
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| Format: | doctoral thesis |
| Status: | Published version |
| Publication Date: | 2018 |
| Country: | España |
| Institution: | CBUC, CESCA |
| Repository: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/663420 |
| Online Access: | http://hdl.handle.net/10803/663420 |
| Access Level: | Open access |
| Keyword: | Ferro Hierro Iron Mecanismes de reacció Mecanismos de reacción Reaction mechanisms Estats d'oxidació Estados de oxidación Oxidation state Química computacional Computational chemistry Estructura electrònica Estructura electronica Electronic structure Electrurs Electruros Electrides 54 |
| Summary: | In this thesis, the three constituent areas of chemistry (in agreement with Jensen's quotation in his "Introduction to Computational Chemistry" book), which are construction, transformation, and properties of molecules, are addressed by means of theoretical and computational techniques. Then, for each area, we have selected a different research project, whose main chemical interest is related with one of them. In that way, the study of the C-H bond functionalization of non-activated hydrocarbons by iron catalysts has been chosen as the research project for the molecular-transformation section; the oxidation state is the property this thesis focuses on; and, regarding molecular construction or design, this thesis describes the electronic structure of molecular electrides |
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