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Fluorescence prediction through comp...

Lathey, Daniel Craig.

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Fluorescence prediction through computational chemistry.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Fluorescence prediction through computational chemistry./
Author:	Lathey, Daniel Craig.
Description:	63 p.
Notes:	Source: Masters Abstracts International, Volume: 43-06, page: 2248.
Contained By:	Masters Abstracts International43-06.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1427137
ISBN:	054214638X

Fluorescence prediction through computational chemistry.
Lathey, Daniel Craig.

Fluorescence prediction through computational chemistry. - 63 p.

Source: Masters Abstracts International, Volume: 43-06, page: 2248.

Thesis (M.S.)--Marshall University, 2005.

With the growing demand for diverse fluorescent dyes, it is imperative to find a more efficient methodology by which to synthesize dyes. Our research group has found a computational method that can efficiently predict the optical properties of a molecule before it is synthesized. By evaluating different semi-empirical methods, we have found a way to predict the fluorescence maxima. With the new ability of Hyperchem 7.5 to geometrically optimize a molecule in an excited state, we can predict not only the absorption maxima, but we can also predict the fluorescence maxima within 25 nm of the actual fluorescence.

ISBN: 054214638XSubjects--Topical Terms:

560527
Chemistry, Physical.

Fluorescence prediction through computational chemistry.
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245 1 0 $a Fluorescence prediction through computational chemistry.
300 $a 63 p.
500 $a Source: Masters Abstracts International, Volume: 43-06, page: 2248.
502 $a Thesis (M.S.)--Marshall University, 2005.
520 $a With the growing demand for diverse fluorescent dyes, it is imperative to find a more efficient methodology by which to synthesize dyes. Our research group has found a computational method that can efficiently predict the optical properties of a molecule before it is synthesized. By evaluating different semi-empirical methods, we have found a way to predict the fluorescence maxima. With the new ability of Hyperchem 7.5 to geometrically optimize a molecule in an excited state, we can predict not only the absorption maxima, but we can also predict the fluorescence maxima within 25 nm of the actual fluorescence.
520 $a With this new ability to use computational chemistry to replace the traditional laboratory research, we can remove the tedious process of trial and error, and focus on compounds that have the desired optical properties that we need.
590 $a School code: 0817.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Chemistry, Analytical. $3 586156
650 4 $a Chemistry, Organic. $3 516206
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710 2 0 $a Marshall University. $3 1026833
773 0 $t Masters Abstracts International $g 43-06.
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856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1427137