Special Issue "Charge Density for Physical Properties in Crystals"

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

Deadline for manuscript submissions: 20 September 2020.

Special Issue Editors

Prof. Dr. Leonardo Lo Presti
Guest Editor
Chemistry Department, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
Interests: crystallography; X-ray diffraction; materials science; molecular dynamics; quantum chemistry; molecular recognition
Dr. Raffaella Soave
Guest Editor
Institute of Chemical Sciences and Technologies Giulio Natta, SCITEC-CNR, Via C. Golgi, 19, 20133 Milano, Italy
Interests: crystalline solids, molecular structure; supramolecular chemistry; ab initio calculations; structure–activity relationships

Special Issue Information

Dear Colleagues,

In 1988, the Nobel laureate Roald Hoffman stated: “many solid chemists have isolated themselves from their organic or even inorganic colleagues by choosing not to see bonds in their materials”. He was right, though at that time it was already known that most chemical and physical properties of solids, including symmetry, stiffness, and thermal/electrical conductivity, rely on their bulk network of covalent and noncovalent bonds. Since Hoffman’s provocation, diffraction technology has made impressive advances, mostly in the quality/sensitivity of detectors and in the power of sources, fostering the blossom of rich synchrotron and neutron user communities. At the same time, novel computational electron density (ED)-based methods have been developed, such as wavefunction-constrained refinement, DFT-advanced computational setups, spin-resolved charge density, and Hirshfeld atom refinement, which allow investigating chemical bonding in solids with an unprecedented level of detail.

In this context, the quantum theory of atoms in molecules developed by Richard Bader and coworkers provides several well-defined descriptors of bonding interactions, all based on the ED analysis. However, quantitative links between ED and physical properties often represent a challenge. How are measurable macroscopic responses (directly or indirectly) related to ground-state ED? To what extent do correlations on a larger scale (thermoelectricity, pyroelectricity, shape memory, etc.) depend on local and nonlocal ED quantitative descriptors? Can the latter be employed to predict, at least tentatively, the macroscopic behavior of complex materials? These exciting questions inspired this Special Issue of Crystals dedicated to “Charge Density for Physical Properties in Crystals”.

We warmly invite experts in the field to submit their contributions on these topics. Manuscripts can be related to theoretical and/or experimental aspects of charge density in both organic and inorganic solid-state materials. The focus should preferentially be on correlations among crystal/defect structure, charge density, and measurable properties, including chemical reactivity and molecular recognition. See the keyword list below for further information on the covered topics; feel free to contact us if more details are needed.

Prof. Dr. Leonardo Lo Presti
Dr. Raffaella Soave
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 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 1600 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.


  • Advances in experimental and theoretical charge density methods
  • Charge density and molecular recognition, including application in crystal structure prediction and drug design
  • Charge density as a tool to explain and predict measurable physical and chemical properties
  • Charge density and correlated responses (thermoelectricity, piezoelectricity, pyroelectricity, shape-shifting materials)
  • Spin-resolved charge density and magnetism
  • Charge density for nonlinear optical applications
  • Charge density and properties of complex nets, such as metal organic frameworks and supramolecular assemblies
  • Charge density for biological and pharmacological applications
  • Charge density in defective solids

Published Papers (1 paper)

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Open AccessArticle
Effect of Doping on the Electrical Characteristics of ZnSe
Crystals 2020, 10(7), 551; https://doi.org/10.3390/cryst10070551 - 27 Jun 2020
The effect of sulfur, iron, and chromium doping on the electrical characteristics of ZnSe single crystals was studied. The crystals, grown by the physical vapor transport method (PVT) at NASA Marshall Space Flight Center, were characterized by measuring electrical resistivity, capacitance, and dielectric [...] Read more.
The effect of sulfur, iron, and chromium doping on the electrical characteristics of ZnSe single crystals was studied. The crystals, grown by the physical vapor transport method (PVT) at NASA Marshall Space Flight Center, were characterized by measuring electrical resistivity, capacitance, and dielectric constant using LCR meter. The morphology was studied by scanning electron microscopy to determine the crystallinity and micro defects. The measured resistivity and dielectric constant showed tunability as the function of frequency in the range of 100 Hz to 100,000 Hz, indicating the suitability of doped material for tuning devices. Besides, for the range from 50 mV to 1000mV, there was no difference in values for the studied frequency range, indicating no degradation or breakdown in the material. All doped ZnSe crystals with sulfur, iron, and chromium showed a similar trend as the function of frequency. Cr-ZnSe showed very high resistivity and lower dielectric constant compared to S-ZnSe and Fe-ZnSe crystals. Full article
(This article belongs to the Special Issue Charge Density for Physical Properties in Crystals)
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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.

Title: Electrostatic properties of crystalline bis(dimethylamino)squaraine and its dihydrate from experimental charge density based on low temperature (T=18 and 20 K) XRD data.

Abstract: Multipole refinements of XRD extensive sets of data from single crystals of bis(dimethylamino)squaraine [SQ, C8H12N2O4] and its dihydrate [SQDH], collected at very low T ( 18±1 K for SQ, 20±1 K for SQDH), led to an accurate description of the corresponding electron density distributions. The expected quadrupolar character of the squaraine molecules is quantitatively documented, by both maps of the molecular electrostatic potential and evaluation of the components of the quadrupole tensor. Our analysis of the charge density quantitatively confirms a recent remark on the misleading representation (although common in the literature and textbooks) of the squaraine central, four-membered ring as carrying two positive charges. Indeed, the total charge on the C4 fragment amounts to ca. -0.55 e in both crystals. Interactions of the methyl groups with the H2O molecules are described and discussed.

Title: Investigating Metal-Organic Frameworks with Extremely Localized Molecular Orbital-Based Methods: a preliminary study on HKUST-1

Abstract: Extremely localized molecular orbitals (ELMOs) are molecular orbitals strictly localized on small molecular fragments, such as atoms bonds and functional groups. Due to their strict localization, ELMOs can be easily and reliably transferred from molecule to molecule and, by exploiting this property, libraries of extremely localized molecular orbitals have been recently constructed with the goal of instantaneously obtaining wavefunctions and electron densities of large polypeptides and proteins. The obtained approximate wavefunctions and charge distributions have been afterwards used to investigate properties (e.g. networks of non covalent interactions) and refine crystal structures of large systems. In this work, we will explore for the first time the possibility of extending the concept of ELMO transferability to metal-organic frameworks (MOFs), a known class of coordination compounds in which organic ligands coordinate metal ions or clusters to form one-, two- or three-dimensional structures. Due to the presence of well-defined repeating units (e.g., organic ligands), MOFs are in principle well suited to be described through the transfer of ELMOs previously determined on model molecules that reproduce the chemical environment of the target system. Preliminary results obtained on the highly porous metal-organic framework HKUST-1 ({Cu3(BTC)2}n; BTC = 1,3,5-benzenetricarboxylate) will be shown and discussed, with particular attention to non-covalent interactions and electrostatic properties. 

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