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Investigating Color Additive Molecul...

Mohen, Jacqueline C.

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Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents./
Author:	Mohen, Jacqueline C.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2019,
Description:	373 p.
Notes:	Source: Masters Abstracts International, Volume: 81-03.
Contained By:	Masters Abstracts International81-03.
Subject:	Pharmaceutical sciences. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=13897191
ISBN:	9781085730686

Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents.
Mohen, Jacqueline C.

Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents. - Ann Arbor : ProQuest Dissertations & Theses, 2019 - 373 p.

Source: Masters Abstracts International, Volume: 81-03.

Thesis (M.S.)--Rowan University, 2019.

This item must not be sold to any third party vendors.

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.

ISBN: 9781085730686Subjects--Topical Terms:

3173021
Pharmaceutical sciences.

Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents.
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245 1 0 $a Investigating Color Additive Molecules for Pharmaceutical and Cosmetic Applications: A Comparison of Theoretical and Experimental UV-Visible Absorbance Spectra in Tunable Solvents.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2019
300 $a 373 p.
500 $a Source: Masters Abstracts International, Volume: 81-03.
500 $a Advisor: Vaden, Timothy D.
502 $a Thesis (M.S.)--Rowan University, 2019.
506 $a This item must not be sold to any third party vendors.
506 $a This item must not be added to any third party search indexes.
520 $a 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.
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