Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 2. Teaching Units That Utilize an Interactive Web-Accessible Subset of the Cambridge Structural Database

Abstract

A series of online interactive teaching units have been developed that illustrate the use of experimentally measured three-dimensional (3D) structures to teach fundamental chemistry concepts. The units integrate a 500-structure subset of the Cambridge Structural Database specially chosen for their pedagogical value. The units span a number of key chemical concepts (aromaticity, ring strain and conformation, stereochemistry and chirality, VSEPR, and hapticity) and guide students via a Web-based interface to visualize and interact with a diverse range of molecules. The units were designed to help students develop a visual understanding of 3D chemical structure and gain an appreciation of the unique advantages afforded by working with experimentally measured data.

Implementation of modeling elements and 3D printing technology for chemical objects in the educational process within the framework of the “University – School” interaction system

“…As a result, methodological recommendations, task sets, handouts on the following topics were prepared: "Allotropic modifications of the carbon atom"; "Nitrogen-containing organic compounds, their properties and applications"; "Chemistry of the DNA macromolecule"; "Chemical tableware in the laboratory: classification and purpose". To visualize the models, the freely distributed Mercury program is used [23][24][25], then, in the MOPAC2016 computational program [26], the students additionally perform geometric optimization of molecules. The prepared models are exported to the STL format, intended for printing on a single-extruder 3D printer.…”

Computer-Aided Identification of Symmetry Relating Groups of Molecules

“…33 MERCURY also readily links to the curated CSD Teaching Database. [34][35][36][37] The program features facile point-and-click generation of centroids and lines between atoms. Any other program that facilitates these operations would also be serviceable.…”

Distortions and Deformations of Metaled Meso-Substituted and Unsubstituted Porphyrins and Derivatives in Crystal Structures

“…ABACOF03. The CSD also records a variety of deposition numbers published by many primary journals to identify crystallographic data deposited with the CCDC [26].…”

“…The numerical data from CSD are also sent to Vista a CSD statistical data analysis software, where statistical calculations and graphics are made. In each case, all structural data related to the sample of porphyrins and derivatives from CSD are correlated in order to show the relative importance of each parameter on the refinement parameters and structures [24] [26].…”