Date Approved

6-17-2019

Embargo Period

1-27-2020

Document Type

Thesis

Degree Name

M.S. Pharmaceutical Sciences

Department

Chemistry & Biochemistry

College

College of Science & Mathematics

First Advisor

Vaden, Timothy D.

Second Advisor

Hoy, Erik

Third Advisor

Jonnalagadda, Subash

Subject(s)

Color; Cosmetics--Additives; Drugs--Additives

Disciplines

Chemistry | Medicinal-Pharmaceutical Chemistry

Abstract

Color additive molecules have widespread applications ranging from ingestible foods and pharmaceutics to non-ingestible cosmetics and other naturally or synthetically developed consumer products available worldwide. Certification for approved use of color additives varies globally; therefore, a feasible method to analyze existing color additives or to design novel color additive molecules with enhanced or otherwise desired physicochemical properties (such as hue) is in high demand for universal adoption. The studies herein provide sufficient proof that density functional theory and time-dependent density functional theory serve as effective predictive modeling techniques for generating theoretical maximum absorbance spectral peak responsivity for a single color additive molecule structure in the virtual workspace, as well as for multiple (heterodimeric and heterotrimeric) structures represented simultaneously. Furthermore, DFT and TD-DFT can be used to analyze changes in hue attributed to structural anomalies in molecules due to tautomerism, vibronic effects, intra- or intermolecular interactions, implicit or explicit solvation effects, or charge transfer effects on the structure represented in a given solvent or in vapor phase. Advancements in computational processing make incorporation of these and similar advanced ab initio quantum chemical methods more tangible for the modern pharmaceutical or cosmetic formulator to use in perfecting batch hue.

Available for download on Monday, January 27, 2020

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