Molecular Electron Density Theory (MEDT) and Organic Chemistry Reactivity—in Honor of the Great Contributions of Prof. Dr. Luis R. Domingo

Dear Colleagues,

It is our distinct honor to invite you to contribute a manuscript to this Special Issue dedicated to celebrating the distinguished career and retirement of Prof. Luis R. Domingo.

Luis R. Domingo obtained his PhD in Organic Chemistry in 1987. In 2010, he became a Full Professor at the University of Valencia (Spain) Department of Organic Chemistry. In 2014, he was admitted as a Fellow of the Royal Society of Chemistry. His research interest is the study of organic chemical reactivity using quantum chemical procedures based on the analysis of the molecular electron density. He has published over 380 articles, nine review articles, and eight book chapters and reviewed more than 700 articles.

After 15 years of studying the Diels–Alder reactions, Domingo proposed in 2009 the mechanism of polar Diels–Alder reactions against the “pericyclic mechanism,” which is followed by many experimental reactions. In 2019, he established the relationship between the structure and reactivity of the three-atom components participating in [3+2] cycloaddition reactions, proposing four different reaction mechanisms. In 2014, he proposed a new model for the C-C bond formation based on the quantum chemical topology of electron density. He emphasized the significance of the global electron density transfer (GEDT) in the activation energies of polar reactions. After studying relevant organic reactions classified in 1969 as pericyclic reactions, he rejected the corresponding mechanism in 2018. He has introduced several concepts widely used today, such as non-concerted two-stage one-step mechanisms, which involve highly asynchronous transition state structures, pseudoradical centers, which participate in many organic reactions involving the formation of new C-C single bonds; and the concept of GEDT, which discards the use of curved arrows in many textbooks to explain the electronic displacement in polar reactions.

Domingo and co-workers have developed several reactivity indices within the Conceptual Density Functional Theory (CDFT), such as the local electrophilicity ωk index in 2002, the empirical nucleophilicity N index in 2008, the reactivity difference Rk index in 2012, and the electrophilic and nucleophilic Parr functions in 2013, which are commonly used currently in the study of polar organic reactions.

After two decades and over 250 publications in the field of Theoretical Organic Chemistry, Domingo proposed a new reactivity theory in 2016, named Molecular Electron Density Theory (MEDT), which opposes all theories developed in the past century based on the analysis of molecular orbitals, such as the Frontier Molecular Orbital (FMO) theory. Domingo’s MEDT proposes the study of organic chemical reactivity by analyzing electron density changes during a chemical reaction.

Within MEDT, in 2020, Domingo proposed an unambiguous classification of organic reactions based on the flux of the electron density in the transition state structures against the outdated one based on the analysis of FMOs.

Most recently, in 2024, he proposed the Relative Interacting Atomic Energy (RIAE) analysis, which performs an energy decomposition analysis of the Kohn–Sham DFT energies, establishing it as a powerful tool for studying the activation barriers of organic reactions.

Dr. Mar Ríos-Gutiérrez
Prof. Dr. Patricia Pérez
Prof. Dr. Salah-Eddine Stiriba
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 250 words) can be sent to the Editorial Office for assessment.

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 2700 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.