Chemistry Commons^™

Investigating Intermolecular Interactions In Crystalline Aspirin Using Cdft, Nicholas Turner, Tonglei Li, Mingtao Zhang

The Summer Undergraduate Research Fellowship (SURF) Symposium

Drugs today are widely administered in their crystalline form, namely via tablets and capsules. The crystal structure of a drug molecule affects important drug qualities such as solubility, bioavailability, shelf life, and compaction properties. In order to form a basis for crystal structure prediction, it is necessary to first understand how intermolecular interactions cause molecules to pack in certain ways. Being able to predict and perhaps even control a drug molecule’s crystal structure will lead to the development of higher quality drugs that perform more consistently. Scientists and engineers do not fully understand the reasons for a molecule assuming a …

Investigation Of Major Intermolecular Interactions In 7,8-Dihydrobenzo(K)Phenanthridin-6(5h)-One Crystal Using Quantum Calculations And Crystallographic Visualization Programs, Zhiwei Liao, Tonglei Li, Mingtao Zhang

The Summer Undergraduate Research Fellowship (SURF) Symposium

Currently, tablets and capsules are the most common ways of delivering drugs. The active pharmaceutical ingredients and excipients used to make those tablets and capsules are in their crystalline form generally. However, a single molecule can form multiple different crystal structures because of different packing arrangements of the molecules. These different crystal structures have identical chemical composition but different properties such as solubility, density, stability, etc. This phenomenon is called polymorphism. Occurrence of polymorphism could be a disaster for both patients and pharmaceutical companies, as the drug could lose its efficacy due to changes in properties. Studying intermolecular interactions in …

Construction And Demonstration Of A Tandem Mass Spectrometer Based Instrument For Cold Ion Spectroscopy, James Gerhardt Redwine

Open Access Dissertations

A new instrument incorporating ion trap based tandem mass spectrometry and cold ion UV and UV-IR double resonance spectroscopy has been developed at Purdue University for the study of gas phase, biologically relevant ions. The instrument incorporates multiple quadrupole linear ion trap mass analyzers to prepare and isolate the precursor ions as well as to analyze the resultant photofragments. A 22-pole ion trap cooled to 5 K via a closed cycle helium cryostat is used to cool the ions for spectroscopic interrogation. Results show the vibrational and rotational temperature of a wide assortment of ions to be 12±2 K.

The …

Gas-Phase Covalent And Non-Covalent Ion/Ion Chemistry Of Biological Macromolecules, John Robert Stutzman

Open Access Dissertations

Gas-phase ion/ion chemistry involves the interaction of oppositely charged ions inside of the mass spectrometer. During this gas-phase chemistry, particle transfer (i.e., proton and electron) or synthesis can occur at rapid reaction rates. Particle transfer represents a mature area of ion/ion chemistry, while selective covalent modification represents a fairly new area of gas-phase chemistry. Gas-phase covalent chemistry is based on traditional solution phase organic chemistry.

The work demonstrated in this dissertation greatly involves gas-phase covalent and non-covalent Schiff base chemistry on peptide and protein ions. The reagent dianion, 4-formyl 1,3-benzene disulfonic acid, has been used to covalently modify unprotonated primary …

Spectroscopic Characterization Of The Water-Oxidation Intermediates In The Ru-Based Catalysts For Artificial Photosynthesis, Dooshaye Moonshiram

Open Access Dissertations

Utilization of sunlight requires solar capture, light-to-energy conversion and storage. One effective way to store energy is to convert it into chemical energy by fuel-forming reactions, such as water splitting into hydrogen and oxygen. Ruthenium complexes are among few molecular-defined catalysts capable of water splitting. Insight into the mechanism of their action will help to design future robust and economically feasible catalysts for light-to-energy conversion. Mechanistic insights about the design of such catalysts can be acquired through spectroscopic analysis of short-lived intermediates of catalytic water oxidation. Development of time-resolved approaches through stopped flow UV-Vis Spectroscopy to follow the catalysis of …

Specific Salt Effects On The Formation And Thermal Transitions Among Β-Lactoglobulin And Pectin Electrostatic Complexes, Stacey Ann Hirt

Open Access Theses

Factors of ion specificity and ionic strength (I~0-100) were studied in the electrostatic complex formation and protein particle formation by thermal treatment for a β-lactoglobulin and pectin system. ζ-potential showed β-lactoglobulin and pectin began to interact near pH 5.50 and interactions were strengthened with decrease in pH. Visible light turbidimetry and light scattering at 90° revealed a trend in critical pH transitions for electrostatic complex formation based on both the ionic strength and the anion of the salt species, while effects of the monovalent cation was insignificant. Critical pH values for complex formation and separation (pHc and pHΦ) decreased with …

Pickering Stabilization Of Oil-Water Interfaces By Heated B-Lactoglobulin/Pectin Particles, Laura Kathryn Zimmerer

Open Access Theses

The use of natural biopolymer particles as Pickering stabilizers for oil-in-water emulsions was investigated. B-lactoglobulin microgels and B-lactoglobulin/pectin complexes were created by heating appropriate biopolymer solutions at pH 5.8 and 4.75, respectively. Resultant particles exhibited spherical morphology with diameters of 100-300 nm and possessed significant negative surface charge. Particles were first homogenized with 1% corn oil at 0.05%, 0.1% or 0.25% (wt/ wt) particle concentrations. All emulsions appeared stable over seven days with only a thin, creamed ring forming after several hours. Corn oil emulsions were most stable with 0.25% heated complexes, with volume-weighted mean droplet diameter remaining around 480 …