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Special Issue "Structure, Spectroscopic Characterization and Application of Crystals"

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Dear Colleagues,

The physical properties of crystals are related to their structure. Therefore, it is important to study the features of their structure and explain their physical properties. Recently, the accuracy of research methods and the expansion of research capabilities allow obtaining better results. The results obtained in the course of studies carried out via spectroscopic methods are planned to be published in a Special Issue of the Molecules journal. To achieve this, we invite the presentation of scientific papers in which the structure and various physical properties of solids with a crystalline structure are studied.

Dr. Sakin Jabarov
Dr. Alex Trukhanov
Dr. Matlab N. Mirzayev
Guest Editors

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Keywords

crystal structure
X-ray diffraction
neutron diffraction
Raman spectroscopy
condensed matter
functional material

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Research

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24 pages, 6522 KiB

Open AccessArticle

Zwitterionic or Not? Fast and Reliable Structure Determination by Combining Crystal Structure Prediction and Solid-State NMR

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Molecules 2023, 28(4), 1876; https://doi.org/10.3390/molecules28041876 - 16 Feb 2023

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Abstract

When it comes to crystal structure determination, computational approaches such as Crystal Structure Prediction (CSP) have gained more and more attention since they offer some insight on how atoms and molecules are packed in the solid state, starting from only very basic information without diffraction data. Furthermore, it is well known that the coupling of CSP with solid-state NMR (SSNMR) greatly enhances the performance and the accuracy of the predictive method, leading to the so-called CSP-NMR crystallography (CSP-NMRX). In this paper, we present the successful application of CSP-NMRX to determine the crystal structure of three structural isomers of pyridine dicarboxylic acid, namely quinolinic, dipicolinic and dinicotinic acids, which can be in a zwitterionic form, or not, in the solid state. In a first step, mono- and bidimensional SSNMR spectra, i.e., ¹H Magic-Angle Spinning (MAS), ¹³C and ¹⁵N Cross Polarisation Magic-Angle Spinning (CPMAS), ¹H Double Quantum (DQ) MAS, ¹H-¹³C HETeronuclear CORrelation (HETCOR), were used to determine the correct molecular structure (i.e., zwitterionic or not) and the local molecular arrangement; at the end, the RMSEs between experimental and computed ¹H and ¹³C chemical shifts allowed the selection of the correct predicted structure for each system. Interestingly, while quinolinic and dipicolinic acids are zwitterionic and non-zwitterionic, respectively, in the solid state, dinicotinic acid exhibits in its crystal structure a “zwitterionic-non-zwitterionic continuum state” in which the proton is shared between the carboxylic moiety and the pyridinic nitrogen. Very refined SSNMR experiments were carried out, i.e., ¹⁴N-¹H Phase-Modulated (PM) pulse and Rotational-Echo Saturation-Pulse Double-Resonance (RESPDOR), to provide an accurate N–H distance value confirming the hybrid nature of the molecule. The CSP-NMRX method showed a remarkable match between the selected structures and the experimental ones. The correct molecular input provided by SSNMR reduced the number of CSP calculations to be performed, leading to different predicted structures, while RMSEs provided an independent parameter with respect to the computed energy for the selection of the best candidate. Full article

(This article belongs to the Special Issue Structure, Spectroscopic Characterization and Application of Crystals)

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Review

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22 pages, 12842 KiB

Open AccessReview

Pressure-Induced Modulation of Tin Selenide Properties: A Review

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Molecules 2023, 28(24), 7971; https://doi.org/10.3390/molecules28247971 - 06 Dec 2023

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Abstract

Tin selenide (SnSe) holds great potential for abundant future applications, due to its exceptional properties and distinctive layered structure, which can be modified using a variety of techniques. One of the many tuning techniques is pressure manipulating using the diamond anvil cell (DAC), which is a very efficient in situ and reversible approach for modulating the structure and physical properties of SnSe. We briefly summarize the advantages and challenges of experimental study using DAC in this review, then introduce the recent progress and achievements of the pressure-induced structure and performance of SnSe, especially including the influence of pressure on its crystal structure and optical, electronic, and thermoelectric properties. The overall goal of the review is to better understand the mechanics underlying pressure-induced phase transitions and to offer suggestions for properly designing a structural pattern to achieve or enhanced novel properties. Full article

(This article belongs to the Special Issue Structure, Spectroscopic Characterization and Application of Crystals)

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Special Issue "Structure, Spectroscopic Characterization and Application of Crystals"

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