Presentation Title

Crystallographic Structure Determination of Silver Complexes and Organic Compound

Faculty Mentor

Chantal E Stieber

Start Date

17-11-2018 12:30 PM

End Date

17-11-2018 2:30 PM

Location

CREVELING 81

Session

POSTER 2

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Crystallography is a method of analysis that is commonly used to determine the 3-D structure of proteins and small molecules by using X-rays. X-ray diffraction from a single crystal was detected over a range of spatial orientations, followed by a Fourier transform to determine atom positions in a molecule. The APEX3 program was used as an interface for the SHELX program, to solve the structures of several small organic and inorganic molecules. The general procedure included finding the unit cell, indexing the crystal faces, integrating the data, determining the space group, solving the structure and refining the structure. Many times, a sample had issues within the structure that will only became apparent when checking the crystallographic information file with checkcif, a service of the International Union of Crystallography. This work examined issues present in two silver complexes and an organic compound to show how problems such as disorder, disagreeable reflections, and improper space groups affect the final outcome, and how these issues were fixed. Future work includes using these crystallography techniques to determine crystal structures of Co, Ni, Mo, and V complexes made by undergraduates at the California Polytechnic University Pomona.

Summary of research results to be presented

Presenting on the issues that are found within the silver complex that were analyzed and how these issues were fixed as well as what different structures were found and whether or not they were the correct structures that were desired.

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Nov 17th, 12:30 PM Nov 17th, 2:30 PM

Crystallographic Structure Determination of Silver Complexes and Organic Compound

CREVELING 81

Crystallography is a method of analysis that is commonly used to determine the 3-D structure of proteins and small molecules by using X-rays. X-ray diffraction from a single crystal was detected over a range of spatial orientations, followed by a Fourier transform to determine atom positions in a molecule. The APEX3 program was used as an interface for the SHELX program, to solve the structures of several small organic and inorganic molecules. The general procedure included finding the unit cell, indexing the crystal faces, integrating the data, determining the space group, solving the structure and refining the structure. Many times, a sample had issues within the structure that will only became apparent when checking the crystallographic information file with checkcif, a service of the International Union of Crystallography. This work examined issues present in two silver complexes and an organic compound to show how problems such as disorder, disagreeable reflections, and improper space groups affect the final outcome, and how these issues were fixed. Future work includes using these crystallography techniques to determine crystal structures of Co, Ni, Mo, and V complexes made by undergraduates at the California Polytechnic University Pomona.