The Molecular Electron Density Theory: Modern Theoretical Insights on Reactivity in Organic Chemistry
A special issue of Chemistry (ISSN 2624-8549). This special issue belongs to the section "Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (31 October 2022) | Viewed by 5253
Special Issue Editors
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: cycloaddition reactions; nitrocompounds; cycloaddition; heterocycles; reaction mechanisms; organic reactivity; DFT calculations
Special Issues, Collections and Topics in MDPI journals
Interests: Molecular Electron Density Theory (MEDT); physical-organic chemistry; chemical concepts and reactivity; molecular mechanisms; reaction selectivities; pseudocyclic reactions; chemical bond and chemical structure; conceptual DFT; Quantum Topology of electron distribution functions such as electron density and electron localization function (ELF)
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Since the end of the last century, the development of the Conceptual Density Functional Theory (CDFT), together with the implementation of pertinent quantum chemical tools—which allow topological analysis of the molecular electron density such as the Quantum Theory of Atoms in Molecules (QTAIM), the Electron Localization Function (ELF) and Non-Covalent Interactions (NCIs)—have permitted the study of organic chemical reactivity based solely on electron-density analysis.
These quantum chemical tools inform us of the electronic structure of all species participating in an organic reaction, and thus allow us to understand chemical organic reactivity from a modern point of view based on the analysis of electron density. This rejects the model developed in the 1960s based on the analysis of molecular orbitals.
The present Special Issue will collect modern theoretical studies of reactivity in Organic Chemistry based only on the analysis of the molecular electron density, with the aim of establishing and spreading a new perspective on chemical organic reactivity.
Prof. Dr. Luis R. Domingo
Prof. Dr. Radomir Jasiński
Dr. Mar Ríos-Gutiérrez
Guest Editors
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 submissions that pass pre-check are 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. Chemistry 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.
Keywords
- molecular elecron density theory
- conceptual density functional theory
- topology of the molecular elecron density
- electron localization function
- atom in molecules
- non-covaklmet interactions
- chemical organic reactivity
- reaction mechanisms
- excited states
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue polices can be found here.