Special Issue "Experimental and Theoretical Electron-Density Study of Crystalline Materials"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystalline Materials".

Deadline for manuscript submissions: 20 November 2019.

Special Issue Editor

Dr. Lilianna Checinska
E-Mail Website
Guest Editor
Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, 90-236 Lodz, Poland
Interests: electron-density analysis; experiment vs. Theory; X-ray single-crystal diffraction; X-ray wavefunction refinement; chemical bonding; hydrogen bonding

Special Issue Information

Dear Colleagues,

It is a great honour to introduce the new Special Issue “Experimental and Theoretical Electron-Density Study of Crystalline Materials”. Electron density studies are still a challenging task, although the method of charge density determination has been known since 1960. Ideas for publications in this Special Issue may come from a variety of both experimental and/or theoretical of sources. We expect studies from many point of view and interest, from the electronic nature of chemical systems through chemical bonding analysis to hydrogen-bonding investigations. Any recent developments or innovations on methodological aspects are welcome, especially new ideas and solutions coming from X-ray wavefunction refinement, as one of the newest methods to obtain so-called experimental wave function. All topics, whether mentioned above or not, closely related to electron density studies of crystalline materials will be carefully considered.

We stress that the call for papers on “Experimental and Theoretical Electron-Density Study of Crystalline Materials” is open to everyone, so please make your colleagues aware of the forthcoming Special Issue. This is a great opportunity to show your outstanding results to a wider spectrum of readers using the open access form of the Crystals journal.

Dr. Lilianna Checinska
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 1400 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.

Published Papers (1 paper)

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Research

Open AccessArticle
Bifurcated Triel Bonds—Hydrides and Halides of 1,2-Bis(Dichloroboryl)Benzene and 1,8-Bis(Dichloroboryl)Naphthalene
Crystals 2019, 9(10), 503; https://doi.org/10.3390/cryst9100503 - 27 Sep 2019
Abstract
MP2/aug-cc-pVTZ calculations were performed on hydrides, fluorides, and chlorides of 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene. The theoretical analysis of BHB, BFB, and BClB arrangements occurring in these complexes and classified as bifurcated triel bonds was partly based on decomposition of [...] Read more.
MP2/aug-cc-pVTZ calculations were performed on hydrides, fluorides, and chlorides of 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene. The theoretical analysis of BHB, BFB, and BClB arrangements occurring in these complexes and classified as bifurcated triel bonds was partly based on decomposition of the energy of interaction. The latter was carried out for structures optimized using the DFT method. The complexes analyzed were characterized by a partly covalent character of the links to the hydride and halide anions; these anions strongly influenced the geometry of the complexes. The boron centers’ links for the neutral 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene molecules were characterized by approximately trigonal and planar configurations, while for anionic complexes, tetrahedral configurations were observed. The crystal structures of compounds related to species calculated here were found in the Cambridge Structural Database (CSD). Full article
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