Special Issue "Experimental and Theoretical Electron Density Analysis of Crystals"

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: 31 December 2017

Special Issue Editor

Guest Editor
Dr. Jacob Overgaard

Department of Chemistry & CMC, Aarhus University
Website | E-Mail
Interests: electron density analysis; molecular magnetism; single-crystal diffraction; polarized neutron diffraction

Special Issue Information

Dear Colleagues,

The electron density of a given material, be that a molecular species of relevance to life science or an inorganic phase that physicists appreciate, is a determining factor for many of its essential and unique physical properties, and it is obviously of huge importance in any study of physical properties of solid matter. This year, we can all celebrate the half-century that has passed since the first experimental result that laid bare the potential that single crystal X-ray diffraction has for determination of the crystalline electron density distribution, namely the clear illustration of bonding electron density in s-triazine by Coppens (Science, 1967, 1577). Since these first steps, major improvements in instrumentation and analysis methods have taken the field extremely far, and the technique is continuously evolving. The chemical systems under scrutiny are increasingly complex, and for instance the first electron density determinations of excited states have surfaced in recent years. In parallel, the electron density may also be obtained by computational methods and this field is developing at an even higher pace thanks in large to the increasing speed of computers.

With this Special Issue, we aim to show the broad applicability of electron density analysis and its strength in addressing a large variety of chemical and physical problems.

Therefore, we invite you to contribute a research article to this Special Issue, featuring your particular scientific problem among others having in common the use of the electron density.

Dr. Jacob Overgaard
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. Crystals is an international peer-reviewed open access monthly 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 1000 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

  • X-ray diffraction
  • Electron density determination
  • Topological analysis

Published Papers (1 paper)

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Research

Open AccessArticle Synthesis, Characterization and DFT Calculations of 4,5,12- and 1,8,12-trichloro-9,10-dihydro-9,10-ethanoanthracene-12-carbonitriles
Crystals 2017, 7(9), 259; doi:10.3390/cryst7090259
Received: 6 July 2017 / Revised: 14 August 2017 / Accepted: 15 August 2017 / Published: 25 August 2017
PDF Full-text (3299 KB) | HTML Full-text | XML Full-text
Abstract
The chlorinated ethanoanthracenes: 4,5,12- and 1,8,12-(trichloro-9,10-dihydro-9,10-ethanoanthracene-12-carbonitriles) (1 and 2), which are regioisomers, were synthesized and characterized using nuclear magnetic resonance (1H- and 13C-NMR) and infrared (IR) spectroscopic techniques. The structure of isomer 1 was further confirmed using a
[...] Read more.
The chlorinated ethanoanthracenes: 4,5,12- and 1,8,12-(trichloro-9,10-dihydro-9,10-ethanoanthracene-12-carbonitriles) (1 and 2), which are regioisomers, were synthesized and characterized using nuclear magnetic resonance (1H- and 13C-NMR) and infrared (IR) spectroscopic techniques. The structure of isomer 1 was further confirmed using a single-crystal X-ray technique. The relative stabilities of the title compounds were calculated using the density functional theory (DFT) method on the basis of their total energies and thermodynamic parameters. Isomer 1 is thermodynamically more stable than isomer 2 in the gas phase and in solution. The calculated molecular geometry of isomer 1 agreed well with the experimental X-ray structure. The atomic charge distribution at the different atomic sites was calculated using natural bond orbital analysis. Isomer 2 was predicted to be more polar than isomer 1. Full article
(This article belongs to the Special Issue Experimental and Theoretical Electron Density Analysis of Crystals)
Figures

Figure 1

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