The Molecular Electron Density Theory: A Modern View of Molecular Reactivity in Organic Chemistry
Deadline for manuscript submissions: closed (30 December 2017) | Viewed by 35915
Interests: molecular electron density theory (MEDT); theoretical organic chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology
Special Issues, Collections and Topics in MDPI journals
Interests: computational and theoretical chemistry; density functional theory; conceptual DFT reactivity indices; electron delocalisation; conjugation; aromaticity; molecular clusters; molecular mechanisms; reactivity
Recently, the Molecular Electron Density Theory (MEDT), in which changes in electron density along an organic reaction, and not molecular orbital (MO) interactions, are responsible for the molecular organic reactivity, has been proposed (Molecules 2016, 21, 1319).
Since 1965, the Frontier Molecular Orbital (FMO) theory has been widely used in Organic Chemistry as a theoretical model to study chemical reactivity. However, such as with Schrödinger’s wavefunction, MOs have no physical significance; only the square of the wavefunction is related to the electron density, which is the only physically-observable factor.
Parallel to the establishment of the FMO theory, the Conceptual Density Functional Theory (CDFT), a DFT-subfield that allows the study the molecular reactivity at the ground state, was developed. Later, the Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localisation Function (ELF), which permit the topological analysis of the molecular electron density, were developed. Finally, Non-Covalent Interaction (NCIs) analyses have been recently proposed for the study of weak interactions.
All these quantum chemical tools, which allow the analysis of the molecular electron density, let know the electronic structure of the species involved in an organic reaction, and thus, to study chemical organic reactivity from a modern point of view based on electron density being the only physical observable.
The present Special Issue will collect theoretical studies based on the MEDT, with the aim of establishing and spreading a new perspective of the chemical organic reactivity based only on the analysis of the molecular electron density.
- Molecular Electron Density Theory
- Electron Density
- Chemical Organic Reactivity
- Reaction Mechanisms
- Conceptual Density Functional Theory Indices
- Electron Localisation Function
- Quantum Theory of Atoms in Molecules
- Bonding Evolution Theory
- Non Covalent interactions
Prof. Dr. Luis R. Domingo
Prof. Dr. Miquel Solà
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