Special Issue "Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity"
Deadline for manuscript submissions: closed (30 November 2016)
Prof. Dr. Luis R. Domingo, FRSC
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia, Spain
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Interests: theoretical organic chemistry; molecular electron density theory; density functional theory; conceptual DFT reactivity indices; electron localisation function; bonding evolution theory; non-covalent Interactions; molecular mechanisms; reactivity; selectivity
In order to emphasise the idea that the capability for changes in electron density, and not molecular orbital interactions, are responsible for the molecular reactivity in organic chemistry, a new reactivity theory, named Molecular Electron Density Theory (MEDT), is being proposed. Within the MEDT, the molecular reactivity in organic chemistry is studied using quantum chemical tools based on the analysis of the electron density such as the conceptual Density Functional Theory (DFT) reactivity indices, the topological analysis of the Electron Localisation Function (ELF) of the electron density focused on the progress of the bonding changes along the reaction path and the non-covalent interactions (NCI) analysis at the transition state structures (TSs) in order to understand experimental outcomes.
Conceptual DFT—a branch of DFT developed in the last quarter of the last century—provided rigorous theoretical tools to justify and deeply understand chemical concepts (such as electronegativity and the HSAB principle) which have been known and used by chemists for many years. In this framework, global and local reactivity indices were also defined, usually as derivatives of the molecular electron density and energy.
Since the beginning of this century, the analysis of the global DFT reactivity indices, such as the electronic chemical potential µ, the chemical hardness η, the electrophilicity ω and the nucleophilicity N, and the analysis of the local indices, such as local softness and Parr functions, have proved to be a powerful tool in the study of reactivity and selectivity (regio- and chemoselectivity) in polar organic reactions.
In this Special Issue, several studies in which the analysis of the DFT reactivity indices of the reagents involved in organic reactions provides meaningful information are presented, thus reflecting the broad range of applications of DFT indices in the study of organic chemical reactivity.
Prof. Dr. Luis R. Domingo
Dr. Alessandro Ponti
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- DFT reactivity indices
- electronic chemical potential
- chemical hardness and softness
- global and local reactivity indices
- Fukui functions
- Parr functions
- HSAB principle
- organic Reactions
- solvent effects