The Crystal Structure of Bromobenzoic Acid©
George L. Hardgrove
Chemistry Department
St. Olaf College
Northfield, MN 55057
United States
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The purpose of this computer exercise is to resolve a two-dimensional image of the structure in order to find out which isomer (ortho, meta, or para) of bromobenzoic acid is present and to speculate on the pattern of possible hydrogen bonding. The instruction document builds on the concepts developed in the Powder Diffraction Document by the same author. This document presents the phase problem on a level that typical undergraduate students can understand. The usefulness of the heavy atom for solving crystal structures is described as the student is lead to interpret an electron density map for the compound in the computational document. Refinement of the electron density map permits students to detect the intermolecular hydrogen bonding in the bromobenzoic acid crystal. Numerical exercises in the instructional document lead the student to develop deeper understanding of the concepts. Interactive computational exercises with the computational document give the students a real feel for the way a crystal structure may be determined and refined to solve a chemical structure problem or give insight into molecular behavior.
Audiences: Upper-Division Undergraduate
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: Crystals / Crystallography, Hydrogen Bonding, Mathematics / Symbolic Mathematics, Solid State Chemistry, Solids
File NameDescriptionSoftware TypeSoftware Version Instructional and Computational Mathcad Document Mathcad Instructional and Computational Mathcad Document Mathcad
Brbdata.prn Data File
Scatfac2.prn Data File
Brbrun.pdf Read-Only Document
Brbins.pdf Read-Only Document
Comments to: George Hardgrove at
©Copyright George Hardgrove, 1996, 1997. All rights reserved. You are welcome to use this document in your own classes but commercial use is not allowed without the permission of the author.