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Special Issue "The Molecular Electron Density Theory in Organic Chemistry"

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

Deadline for manuscript submissions: 31 July 2019

Special Issue Editor

Guest Editor
Prof. Luis R. Domingo

Department of Organic Chemistry, Research Building Jeroni Muñoz, University of Valencia, Dr. Moliner 50, ESP-46100 Burjassot, Valencia, Spain
Website | E-Mail
Interests: Molecular Electron Density Theory (MEDT); Theoretical Organic Chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology

Special Issue Information

Dear Colleagues,

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
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

  • 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

Published Papers (3 papers)

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Research

Open AccessArticle
A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin
Molecules 2019, 24(5), 832; https://doi.org/10.3390/molecules24050832
Received: 1 February 2019 / Revised: 18 February 2019 / Accepted: 21 February 2019 / Published: 26 February 2019
PDF Full-text (2493 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C–C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. Analysis [...] Read more.
The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C–C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. Analysis of the conceptual density functional theory (CDFT) reactivity indices and the global electron density transfer (GEDT) account for the non-polar character of this zwitterionic-type 32CA reaction, which presents an activation enthalpy of 13.3 kcal·mol−1. This 32CA reaction takes place with total ortho regioselectivity and syn diastereofacial selectivity involving the exocyclic C–C double bond, which is in complete agreement with the experimental outcomes. While the C–C bond formation involving the β-conjugated carbon of α-santonin derivative is more favorable than the C–O one, which is responsible for the ortho regioselectivity, the favorable electronic interactions taking place between the oxygen of the nitrile oxide and two axial hydrogen atoms of the α-santonin derivative are responsible for the syn diastereofacial selectivity. Full article
(This article belongs to the Special Issue The Molecular Electron Density Theory in Organic Chemistry)
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Graphical abstract

Open AccessArticle
Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function
Molecules 2019, 24(4), 754; https://doi.org/10.3390/molecules24040754
Received: 14 January 2019 / Revised: 8 February 2019 / Accepted: 12 February 2019 / Published: 19 February 2019
PDF Full-text (9767 KB) | HTML Full-text | XML Full-text
Abstract
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li [...] Read more.
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li and Na adsorptions on pristine graphene are not stable at all metal coverages examined here. However, the presence of defects on graphene support stabilizes both Li and Na adsorptions. Increased Li and Na coverages cause metal nucleation and weaken adsorption. Defective graphene is associated with the presence of band gaps and, thus, Li and Na adsorptions can be used to tune these gaps. Electronic calculations show that Li– and Na–graphene interactions are Coulombic: as Li and Na coverages increase, the metal valences partially hybridize with the graphene bands and weaken metal–graphene support interactions. However, for Li adsorption on single vacancy graphene, QTAIM, ELF, and overlap populations calculations show that the Li-C bond has some covalent character. The Li and Na adsorptions on GO are significantly stronger than on graphene and strengthen upon increased coverages. This is due to Li and Na forming bonds with both carbon and oxygen GO atoms. QTAIM and ELF are used to analyze the metal–C and metal–metal bonds (when metal nucleation is present). The Li and Na clusters may contain both covalent and metallic intra metal–metal bonds: This effect is related to the adsorption support selection. ELF bifurcation diagrams show individual metal–C and metal–metal interactions, as Li and Na are adsorbed on graphene and GO, at the metal coverages examined here. Full article
(This article belongs to the Special Issue The Molecular Electron Density Theory in Organic Chemistry)
Figures

Graphical abstract

Open AccessArticle
Understanding the Molecular Mechanism of the Rearrangement of Internal Nitronic Ester into Nitronorbornene in Light of the MEDT Study
Molecules 2019, 24(3), 462; https://doi.org/10.3390/molecules24030462
Received: 18 December 2018 / Revised: 21 January 2019 / Accepted: 24 January 2019 / Published: 28 January 2019
Cited by 2 | PDF Full-text (2341 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) computational level. Quantum-chemical calculations indicate that this rearrangement takes place [...] Read more.
The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) computational level. Quantum-chemical calculations indicate that this rearrangement takes place according to a one-step mechanism. The sequential bonding changes received from the Bonding Evolution Theory (BET) analysis of the rearrangement of internal nitronic ester to nitronorbornene allowed us to distinguish seven different phases. This fact clearly contradicts the formerly-proposed concerted pericyclic mechanism. Full article
(This article belongs to the Special Issue The Molecular Electron Density Theory in Organic Chemistry)
Figures

Graphical abstract

Planned Papers

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.

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