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Computational Analysis and Synthetic...

Calitree, Brandon David.

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Computational Analysis and Synthetic Strategies towards Novel Heavy-Chalcogenorhodamine Analogues for use in Dye-Sensitized Solar Cells, Dye-Sensitized Photocatalysts and the Inhibition of P-Glycoprotein.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computational Analysis and Synthetic Strategies towards Novel Heavy-Chalcogenorhodamine Analogues for use in Dye-Sensitized Solar Cells, Dye-Sensitized Photocatalysts and the Inhibition of P-Glycoprotein./
Author:	Calitree, Brandon David.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2012,
Description:	282 p.
Notes:	Source: Dissertations Abstracts International, Volume: 74-04, Section: B.
Contained By:	Dissertations Abstracts International74-04B.
Subject:	Alternative Energy. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3541276
ISBN:	9781267672261

Computational Analysis and Synthetic Strategies towards Novel Heavy-Chalcogenorhodamine Analogues for use in Dye-Sensitized Solar Cells, Dye-Sensitized Photocatalysts and the Inhibition of P-Glycoprotein.
Calitree, Brandon David.

Computational Analysis and Synthetic Strategies towards Novel Heavy-Chalcogenorhodamine Analogues for use in Dye-Sensitized Solar Cells, Dye-Sensitized Photocatalysts and the Inhibition of P-Glycoprotein. - Ann Arbor : ProQuest Dissertations & Theses, 2012 - 282 p.

Source: Dissertations Abstracts International, Volume: 74-04, Section: B.

Thesis (Ph.D.)--State University of New York at Buffalo, 2012.

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

Detailed herein is the synthetic approach to prepare novel rhodamine analogues with 9-(3- or 4-carboxyphenyl) and 9-(3-nitrophenyl) substituents. Rhodamines analogues were prepared from xanthone precursors in a 'one-pot' procedure via Pd-mediated Suzuki cross coupling between a xanthone triflate and an arylboroxin. The procedure also works well with thio- and selenoxanthones. Rhodamine analogues with 9-(2-, 3- or 4-carboxyphenyl) substituents were evaluated as photosensitizers in dye-sensitized solar cells (DSSC) and dye-sensitized photocatalysts (DSP). Analogues with the 9-(2-carboxyphenyl) substituent containing O, S, and Se in the xanthene core showed the highest power conversion efficiencies (η%) of 0.23, 0.57 and 0.43, respectively, in DSSC; as well as giving turnover numbers (TON) as high as 9000 for the generation of hydrogen in DSP via the reduction of water using a cobalt(II) catalyst. Thiorhodamine derivatives containing amide and thioamide functionality have also been examined for their ability to stimulate P-glycoprotein (P-gp)-His 10, to promote uptake of calcein AM and vinblastine into multidrug-resistant, P-gp-overexpressing MDCKII-MDR1 cells. Thioamide-derivatives were transported less rapidly then amide-containing derivatives. Time Dependent Density Functional Theory (TDDFT) and Natural Bond Order (NBO) analyses were used to evaluate a series of heavy chalcogen tetramethylrosamine dyes which have shown experimental trends of lowered excitation energies with increased chalcogen size. The computations indicated that the trend is a direct result of the heteroatom lone pair orbitals and the ability to contribute to the overall π-system.

ISBN: 9781267672261Subjects--Topical Terms:

1035473
Alternative Energy.

Computational Analysis and Synthetic Strategies towards Novel Heavy-Chalcogenorhodamine Analogues for use in Dye-Sensitized Solar Cells, Dye-Sensitized Photocatalysts and the Inhibition of P-Glycoprotein.
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245 1 0 $a Computational Analysis and Synthetic Strategies towards Novel Heavy-Chalcogenorhodamine Analogues for use in Dye-Sensitized Solar Cells, Dye-Sensitized Photocatalysts and the Inhibition of P-Glycoprotein.
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300 $a 282 p.
500 $a Source: Dissertations Abstracts International, Volume: 74-04, Section: B.
500 $a Publisher info.: Dissertation/Thesis.
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506 $a This item must not be sold to any third party vendors.
520 $a Detailed herein is the synthetic approach to prepare novel rhodamine analogues with 9-(3- or 4-carboxyphenyl) and 9-(3-nitrophenyl) substituents. Rhodamines analogues were prepared from xanthone precursors in a 'one-pot' procedure via Pd-mediated Suzuki cross coupling between a xanthone triflate and an arylboroxin. The procedure also works well with thio- and selenoxanthones. Rhodamine analogues with 9-(2-, 3- or 4-carboxyphenyl) substituents were evaluated as photosensitizers in dye-sensitized solar cells (DSSC) and dye-sensitized photocatalysts (DSP). Analogues with the 9-(2-carboxyphenyl) substituent containing O, S, and Se in the xanthene core showed the highest power conversion efficiencies (η%) of 0.23, 0.57 and 0.43, respectively, in DSSC; as well as giving turnover numbers (TON) as high as 9000 for the generation of hydrogen in DSP via the reduction of water using a cobalt(II) catalyst. Thiorhodamine derivatives containing amide and thioamide functionality have also been examined for their ability to stimulate P-glycoprotein (P-gp)-His 10, to promote uptake of calcein AM and vinblastine into multidrug-resistant, P-gp-overexpressing MDCKII-MDR1 cells. Thioamide-derivatives were transported less rapidly then amide-containing derivatives. Time Dependent Density Functional Theory (TDDFT) and Natural Bond Order (NBO) analyses were used to evaluate a series of heavy chalcogen tetramethylrosamine dyes which have shown experimental trends of lowered excitation energies with increased chalcogen size. The computations indicated that the trend is a direct result of the heteroatom lone pair orbitals and the ability to contribute to the overall π-system.
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