Partial Charge Determination of SC-XRD Data with Refinement of Occupancy of Spherical Atoms (ROSA)

Presented During:

08/01/2022: 8:45 AM - 9:00 AM
Portland Marriott Downtown Waterfront  

Conference:

2022: 72nd ACA Annual Meeting

Session Type:

Oral Talk 

Presenting Author :

Taylor Keller  
Temple University

Additional Author(s):

Prabhat Prakash  
Temple University
Alex Byrne  
Temple University
Michael Zdilla  
Chemistry, Temple Univ

Abstract Body:

Crystallography is at the forefront of emerging research in determining partial atomic charges. Currently exceptional datasets with high resolution and signal-to-noise are required for charge elucidation in addition to advanced techniques and software that include charge density refinement, non-spherical atomic form factors, and/ or combinations of quantum mechanical calculations. We introduce a simple and user-friendly experimental approach in determining partial atomic charges using single crystal diffraction data with Refinement of Occupancy of Spherical Atoms (ROSA). Included are comparisons of ROSA charges with more sophisticated methods pioneered by Coppens, encoded in MoPro, and high-level quantum calculations.

Additional Information - ORAL (2022)

Are you registered for the ACA meeting?

No

Which session are you submitting your abstract to?

3.1.4 Open exchanges in crystallographic education