Crystal Structures of New Citrate Salts
Session Number
Project ID: CHEM 02
Advisor(s)
Dr. Joseph T. Golab; Illinois Mathematics and Science Academy
Dr. James A. Kaduk; North Central College
Discipline
Chemistry
Start Date
22-4-2020 10:05 AM
End Date
22-4-2020 10:20 AM
Abstract
The purpose of this project is to determine the crystal structures of Group I ammonium citrates using X-ray powder diffraction data and computational chemistry techniques. We have analyzed new compounds: diammonium potassium citrate, diammonium sodium citrate, disodium hydrogen citrate monohydrate, and dipotassium hydrogen citrate monohydrate. Knowledge of the crystal structure helps rationalize chemical and biological properties, and also facilitates qualitative and quantitative phase analysis. We have solved and refined the crystal structures using Monte Carlo simulated annealing, Rietveld refinement, and density functional theory (DFT) geometry optimizations. We will present the structures and discuss their intermolecular bonding in the solid state, particularly hydrogen bonding.
Crystal Structures of New Citrate Salts
The purpose of this project is to determine the crystal structures of Group I ammonium citrates using X-ray powder diffraction data and computational chemistry techniques. We have analyzed new compounds: diammonium potassium citrate, diammonium sodium citrate, disodium hydrogen citrate monohydrate, and dipotassium hydrogen citrate monohydrate. Knowledge of the crystal structure helps rationalize chemical and biological properties, and also facilitates qualitative and quantitative phase analysis. We have solved and refined the crystal structures using Monte Carlo simulated annealing, Rietveld refinement, and density functional theory (DFT) geometry optimizations. We will present the structures and discuss their intermolecular bonding in the solid state, particularly hydrogen bonding.