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Special Issue "Electron Density Analysis Tools"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: 31 December 2019

Special Issue Editor

Guest Editor
Prof. Ricardo Mosquera

Universidad de Vigo, Department of Physical Chemistry, Vigo, Spain
Website | E-Mail
Interests: quantum chemistry; electron density analysis; quantum theory of atoms in molecules; electron delocalization; stacking interactions; anomeric effect and related conformational preferences; metal complexation by anthocyanidins.

Special Issue Information

Dear Colleagues,

Modern electron density analysis methods are powerful tools for obtaining chemical insight from quantum chemical calculations. At least two kinds of different approaches can be distinguished: (i) Real space methods, sometimes grouped within the term of quantum chemical topology and comprising, among others, Bader’s quantum theory of atoms in molecules (QTAIM) or the topological study of the electron localization function (ELF); and (ii) those methods where orbitals are still considered as significant mathematical entities, natural bonding orbital (NBO) probably being the most widely used. Extensive application of these techniques on several chemical topics has enriched our knowledge on the electronic origin of diverse physical and chemical properties, trends, or concepts. In many cases, electron density analysis has provided conclusions that are fully compatible with firmly rooted ideas within the chemical community. Nevertheless, there are significant examples where the application of some of these methods has led to alternative interpretations, questioning, reforming, and even denying several previous explanations that are generally accepted for common chemical facts. An example of these cases is the shortcomings of the resonance model and hyperconjugative interpretations revealed by QTAIM studies carried out in past decades. 

This Special Issue focuses on recent advances in methods, implementations for analyzing specific properties or systems, extensions of already developed methods, and significant applications of electron density analysis tools. We are particularly interested in applications uncovering the electron origin behind any kind of weak bonding (stacking interactions, halogen bond, beryllium bond, etc.), firmly established conformational preferences (anomeric effect, Z-effect, etc.), or processes of technical interest. Manuscripts combining theoretical and experimental work, or directly related to biosystems or material science, are also welcomed. By contrast, routine computational work on simple systems is outside the scope of this issue. Works devoted to conceptualization of aromaticity, electron delocalization, electronegativity, approximate transferability of group properties, or any other chemical property or topic, from an electronic point of view will be also appreciated for this Issue.

Prof. Ricardo Mosquera
Guest Editor

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.

Keywords

  • Methods for electron density analysis
  • Electron density partitioning
  • Quantum chemical topology
  • Quantum theory of atoms in molecules
  • Electron localization function
  • Natural bond orbitals
  • Interacting quantum atoms
  • Electron density analysis of electronically excited states
  • Transferability of group properties
  • Aromaticity descriptors
  • Electronic origin of weak bonds
  • Electronic origin of conformational preferences

Published Papers

This special issue is now open for submission.
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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