Special Issue "The Molecular Electron Density Theory in Organic Chemistry"
Deadline for manuscript submissions: 31 July 2019
Prof. Luis R. Domingo
Department of Organic Chemistry, Research Building Jeroni Muñoz, University of Valencia, Dr. Moliner 50, ESP-46100 Burjassot, Valencia, Spain
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Interests: Molecular Electron Density Theory (MEDT); Theoretical Organic Chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology
The development of a series of recognized quantum chemical (QC) tools, such as the conceptual density functional theory (CDFT) reactivity indices, the quantum theory of atoms in molecules (QTAIM), the electron localization function (ELF) and, more recently, the non-covalent interactions (NCIs) approach, allows the study of chemical reactivity based only on the analysis of electron density, which is a physical observable.
Based on the numerous theoretical studies devoted to organic chemical reactivity carried out in the present century, I recently proposed the molecular electron density theory (MEDT, Molecules 2016, 21, 1319), which establishes that changes in electron density, but not molecular orbital interactions, are responsible for organic chemical reactivity. Today, more than sixty publised manuscripts support the suitability of MEDT.
In 2017, a Special Issue named "The Molecular Electron Density Theory: A Modern View of Molecular" was presented in Molecules. Now, a new Special Issue named "The Molecular Electron Density Theory in Organic Chemistry" is presented, hoping to attract the interest of a large number of researchers supporting MEDT as a new theory of reactivity in organic chemistry.
Prof. Dr. Luis R. Domingo
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- Molecular Electron Density Theory
- Electron Density
- Organic Chemical Reactivity
- Reaction Mechanisms
- Conceptual Density Functional Theory
- Electron Localization Function
- Quantum Theory of Atoms in Molecules
- Bonding Evolution Theory
- Non Covalent interactions
- Interacting quantum atoms
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
1 author: Julien Pilmé
Tentative title: "Exploring the chemical reactivity through the electron localization function "
Abstract: In this paper, the chemical reactivity of donor systems involved in some typical hydrogen and halogen bonds will be scrutinized by means of the quantum topology of the modified electron localization function ELFx. Beyond these striking examples, we will show that the basin analysis of ELFx should allow to identify the most favorable interactions between molecules and then, predict the local chemical reactivity of reactants in the gas phase as well as in a solvated medium.