Type of paper: Dissertation

Topic: Information, Mercury, Software, Data Analysis, Energy, Structure, Chemical, Database

Pages: 1

Words: 275

Published: 2021/02/01

The structures in CCDC can be manipulated due to introduction of open source software that can be downloaded by professionals and students and makes the database accessible for use in experimental and theoretical studies. A variety of activities used within the context of crystallography increases the knowledge of structures of all users. But the foundational software that makes access possible is Conquest. The The software application Conquest is an invaluable tool because users can search and retrieve information from the CSD easily and quickly. The reason Conquest is invaluable for researchers is due to the large number of structures that have been identified and characterized over the years using diffraction methods. The size and complexity of the structures increased until the realization that the 2-dimensional representations on CSD were not enough. Therefore, Conquest software application was developed as an integral part of CSD that allows users to view structures as 3-dimensional. Conquest, Mercury and PreQuest allow evaluation of the bonds in a chemical structure.
The most significant development in the past 15 to 16 years is the ability of Conquest to search the entire CSD database including all fields. Hydrogen bonds and non-bonded interactions are identified by the program. A search is capable of combing searches for 2-D substructures while at the same time using the constraints for a 3-D geometrical structure. The design of the application allows linking of 2-D and 3-D graphic interpretations of crystal structures. The linking of the two types of representations is possible by matching each bond-to-bond and each atom-to-atom appropriately. The integration of the 2-D and 3-D structures can be imagined as placing one map on top of another map for the best match possible. Beginning with entries from about 1985, the standard uncertainties (s.u.s) of “cell parameters and atomic coordinates” were accessible to CSD users, and then, the information was made an integral part of Conquest when it was put onto CIF files. CIF files are Crystallographic Information Files and they are downloadable.The s.u.s are very precise; the s.u.s are reported in values less than 0.005 Angstroms for bond lengths and less than 0.5 for valence and torsion angles.
Figure 1-1Chemical substructures (top) and intermolecular non-bonded contacts (bottom) from Conquest
The structural forms of molecules are visually rich and offer a great asset for learning about published crystal structures and unique, novel crystal structures that are entered into the database annually. Conquest allows a reliable search engine for the large database. Three main categories of searches can be made using Conquest.

Text and numerical data

Compound name
Chemical formulae
Melting points
Key words
and other physical and structural data

Chemical substructures in 2-D and 3-D (See fig. 1-1 top)

Intermolecular non-bonded contacts (See fig. 1-1 bottom)
Conquest allows the user to search both ‘in-house data’ and CSD data concurrently. The range of filtering options is large and consists of chemical filters or experimental options. The structures’ found on Conquest can be exported to Mercury to enhance the visualization of the compound’s structural characteristics.
Conquest integrates with Mercury because the two applications are linked; when Conquest accesses the geometric structures, Mercury analyzes the structure and displays representations of the “intermolecular interactions, H-bonded synthons, extended networks and graph-set descriptors.” The added capability of Conquest to allow viewing of structures as three dimensional figures is particularly helpful when studying BN graphene nanostructures and nanotubes. The crystal structure of nanotubes can be configured in complex structures such as zigzag, armchair, and clusters that are clustered around clusters. The more complex the BN doping becomes the more total energy in kcal/mol is available although the same linearly increasing energy is not applicable in the case of total energy per atom (kcal). The energy gaps can be evaluated with the integration of Conquest and Mercury more easily due to the mapping of the 2-D and 3-D structures together. Although both the Conquest and Mercury software applications are stand-alone, linking the two increases their significance greatly.

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WePapers. (2021, February, 01) Free Dissertation About Conquest. Retrieved May 22, 2022, from https://www.wepapers.com/samples/free-dissertation-about-conquest/
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Free Dissertation About Conquest. Free Essay Examples - WePapers.com. https://www.wepapers.com/samples/free-dissertation-about-conquest/. Published Feb 01, 2021. Accessed May 22, 2022.

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