scholarly journals Special Issue Editorial: Chemical Bonding in Crystals and Their Properties

Crystals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 194
Author(s):  
Anna V. Vologzhanina ◽  
Yulia V. Nelyubina
Keyword(s):  
Physicochemical Properties ◽  
Chemical Bonding ◽  
Chemical Compounds ◽  
Special Issue ◽  
Crystalline Materials ◽  
X Ray ◽  
X Ray Crystallography ◽  
Invaluable Tool ◽  
Successful Design

Relations between physicochemical properties of chemical compounds exploited in many modern applications (including optical, magnetic, electrical, mechanical, and others) and interatomic interactions that operate in their crystals are the key to the successful design of new crystalline materials, in which X-ray crystallography has proved to be an invaluable tool [...]

scholarly journals Crystallography Education for Non-Science College Students

2014 ◽  
Vol 70 (a1) ◽  
pp. C1268-C1268
Author(s):  
Alexander Nazarenko
Keyword(s):  
Data Collection ◽  
Data Processing ◽  
Art Conservation ◽  
Crystalline Materials ◽  
X Ray ◽  
X Ray Crystallography ◽  
Science College ◽  
Classic Approach ◽  
New Applications ◽  
Instrumental Methods

New applications of crystallographic methods made it necessary to teach crystallography to students with limited background in physics and chemistry. In this case, classic approach to crystallography with mandatory study of space group and physics of X-ray diffraction is not feasible. We suggest an alternative direction: (1) introduction to experimental procedures and data collection for polycrystalline and (possibly) monocrystalline samples, (2) raw data processing and use of databases for identification of known crystalline materials. Instead of establishing a crystal structure of a new compound, our goal is limited to reliable identification of known one. With this approach, X-ray diffractometer appears to be one of many tools in analytical laboratory, and crystallographic data can be combined with results coming from multiple techniques such as Raman, IR, NMR, and mass-spectroscopy. Possible modifications of data collection and data processing procedures will be discussed. This presentation is based our experience with teaching various instrumental methods (including X-ray Crystallography) for Forensic and art conservation students at SUNY College at Buffalo.

scholarly journals Protein X-ray Crystallography and Drug Discovery

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1030 ◽  
Author(s):  
Laurent Maveyraud ◽  
Lionel Mourey
Keyword(s):  
Drug Discovery ◽  
Structural Information ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
X Ray ◽  
Drug Candidates ◽  
X Ray Crystallography ◽  
Compound Libraries ◽  
Fragment Library ◽  
Invaluable Tool

With the advent of structural biology in the drug discovery process, medicinal chemists gained the opportunity to use detailed structural information in order to progress screening hits into leads or drug candidates. X-ray crystallography has proven to be an invaluable tool in this respect, as it is able to provide exquisitely comprehensive structural information about the interaction of a ligand with a pharmacological target. As fragment-based drug discovery emerged in the recent years, X-ray crystallography has also become a powerful screening technology, able to provide structural information on complexes involving low-molecular weight compounds, despite weak binding affinities. Given the low numbers of compounds needed in a fragment library, compared to the hundreds of thousand usually present in drug-like compound libraries, it now becomes feasible to screen a whole fragment library using X-ray crystallography, providing a wealth of structural details that will fuel the fragment to drug process. Here, we review theoretical and practical aspects as well as the pros and cons of using X-ray crystallography in the drug discovery process.

In Crystallo Organometallic Chemistry

2021 ◽  
Author(s):  
Kaleb Reid ◽  
David Charles Powers
Keyword(s):  
Organometallic Chemistry ◽  
Design And Development ◽  
Single Crystalline ◽  
X Ray ◽  
X Ray Crystallography ◽  
Organometallic Catalysis ◽  
Invaluable Tool

X-ray crystallography is an invaluable tool in design and development of organometallic catalysis, but application typically requires species to display sufficiently high solution concentrations and lifetimes for single crystalline samples...

“This Other Method”

2017 ◽  
Vol 47 (3) ◽  
pp. 389-422 ◽  
Author(s):  
Carsten Reinhardt
Keyword(s):  
New Technology ◽  
The United States ◽  
Social Processes ◽  
Special Issue ◽  
Success Story ◽  
X Ray ◽  
X Ray Crystallography ◽  
History Of ◽  
Reductionist Approach

Nuclear magnetic resonance (NMR) spectroscopy has been and continues to be one of the most widely spread research techniques in the physical and life sciences, including medicine, since the technique’s invention in 1945. There is no basis, however, to account for a linear success story. Although NMR was used for decades in biochemistry and molecular biology, it had not contributed substantially to solving the big scientific problems in these areas. The goal set by its early proponents—to find out about the dynamics and functions of large biomolecules—was not successfully tackled until the 1980s, when new technology became available. Much of the pre-1980s history of NMR is arguably a history of the dependence of NMR on a rival method, x-ray crystallography. In this paper I will discuss the epistemic and social processes that made the continuation of NMR as a dependent research method possible, perhaps even inevitable. Following a comparison of x-ray crystallography and NMR in the structural elucidation of large biomolecules, the paper analyzes three examples of the practices of biochemical and biomedical research using NMR from the 1950s to the 1970s in the United States: first is a fundamental, almost reductionist approach with a basis in physics and goals in technology; second, a pragmatic one with a strong bent toward biological problems; and third, a methods-oriented program, involving issues of the former two and proving the most fruitful in the long term. This essay is part of a special issue entitled THE BONDS OF HISTORY edited by Anita Guerrini.

Synthesis and X-ray structure of 1,2,2,2-tetrakis(3-methoxyphenyl)ethanone

2000 ◽  
Vol 78 (12) ◽  
pp. 1647-1650
Author(s):  
LeRoy H Klemm ◽  
Timothy JR Weakley
Keyword(s):  
Carbon Atom ◽  
Chemical Bonding ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Reductive Dimerization ◽  
X Ray Crystallography ◽  
H Nmr

Photochemical reductive dimerization of 3,3'-dimethoxybenzophenone (1b) gave the symmetrical benzopinacol 1,1,2,2-tetrakis(3-methoxyphenyl)ethane-1,2-diol (2b), which was rearranged to the benzopinacolone 1,2,2,2-tetrakis(3-methoxyphenyl)ethanone (3b) by means of I2 in boiling glacial HOAc. The structure of 3b was indicated by 1H NMR and determined definitively by X-ray crystallography. The crystals are monoclinic, space group P21/c, a = 12.250(2), b = 9.6997(12), c = 20.866(2) Å, β = 95.319(11)°, Z = 4, R = 0.053 for 4523 independent reflections. The structure establishes that the migrating 3-methoxyphenyl group retains bonding through its number 1' carbon atom to the parent C2-unit during the rearrangement process.Key words: X-ray structure, pinacol-pinacolone rearrangement, chemical bonding.

scholarly journals X-ray crystallography of chemical compounds

Life Sciences ◽  
2010 ◽  
Vol 86 (15-16) ◽  
pp. 585-589 ◽  
Author(s):  
Jeffrey R. Deschamps
Keyword(s):  
Chemical Compounds ◽  
X Ray ◽  
X Ray Crystallography

2,2',4,4',6,6'-Hexanitrobiphenyl-3,3',5,5'-Tetramine: Synthesis and Comparison of Physicochemical Properties With Those of Other Amino Nitro Biphenyls

1987 ◽  
Vol 40 (1) ◽  
pp. 175 ◽  
Author(s):  
AJ Bell ◽  
E Eadie ◽  
RW Read ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Thermal Stability ◽  
Thermal Properties ◽  
Physicochemical Properties ◽  
Chemical Stability ◽  
Amino Groups ◽  
X Ray ◽  
X Ray Crystallography ◽  
Spectroscopic Characteristics ◽  
Impact Energies ◽  
Present Understanding

A synthesis of 2,2′,4,4′,6,6′-hexanitrobiphenyl-3,3′,5,5′-tetramine, the most highly aminated of a series of hexanitrobiphenyl explosives, is described, and its physical and spectroscopic characteristics determined. The thermal properties and impact sensitiveness of the explosive have been studied, and the substance has been found to be relatively unstable to heat and more sensitive to impact than expected by comparison with other aminated polynitroaromatic compounds. Evidence is provided which suggests that, contrary to present understanding, the introduction of amino groups into such nitroaromatics may decrease their thermal stability and lower their chemical stability sufficiently to allow partial decomposition at low impact energies. �The structure of the tetramine has been determined by X-ray crystallography, and the features likely to be responsible for the unexpected physicochemical properties of the tetramine are discussed based on this.

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