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Photoelectron spectroscopic studies ...

Chen, Jing.

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Photoelectron spectroscopic studies of gas phase, singly charged anions of solvated nucleobases, modified nucleobases, chiral macromolecules, and acid-base clusters.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Photoelectron spectroscopic studies of gas phase, singly charged anions of solvated nucleobases, modified nucleobases, chiral macromolecules, and acid-base clusters./
Author:	Chen, Jing.
Description:	230 p.
Notes:	Source: Dissertation Abstracts International, Volume: 74-03(E), Section: B.
Contained By:	Dissertation Abstracts International74-03B(E).
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3532403
ISBN:	9781267752383

Photoelectron spectroscopic studies of gas phase, singly charged anions of solvated nucleobases, modified nucleobases, chiral macromolecules, and acid-base clusters.
Chen, Jing.

Photoelectron spectroscopic studies of gas phase, singly charged anions of solvated nucleobases, modified nucleobases, chiral macromolecules, and acid-base clusters. - 230 p.

Source: Dissertation Abstracts International, Volume: 74-03(E), Section: B.

Thesis (Ph.D.)--The Johns Hopkins University, 2012.

The subject of this thesis is the spectroscopic study of negative cluster ions using the technique of negative ion photoelectron spectroscopy (PES). Studies of the gas-phase, hydrated and rare-gas solvated nucleobase anions in Chapter 2 not only provide the first evidence for the strong coupling between the dipole-bound and valence anionic states, but also give the best experimentally-based estimations to date for the valence adiabatic electron affinity values for several canonical nucleobases. In Chapter 3, comparisons between the anions and corresponding neutral molecules of uracil, 4-thiouracil, 2,4-dithiouracil, 5-chlorouracil, and 5-fluorouracil show that sulfur and halogen modifications of uracil substantially increase their electron affinities and give rise to significant changes in the electronic structure. PES studies of the canonical, valence 6-azauracir anion and its ab initio, many-body calculations in Chapter 4 conclude that the replacement of C-H with a nitrogen atom at the C6 position of uracil significantly changes the electronic structure of the compound. Modified uracils have potential as radio-sensitizing agents in oncology, Chapter 5 explores the properties of chiral macromolecules (1- and d- Nparanitrophenylalanine), in order to examine how molecular properties of the individual "components" of a large molecule can be correlated to that of the "super" molecule. Chapter 6 deals with electron-induced proton transfer. It is known that electron attachment to hydrogen bonded XH···NH 3 (X = CI, Br, I) complexes gave rise to intermolecular proton transfer from HX to NH3 to form ammonium halide anions. In Chapter 6, our studies suggest that both NH3H2O and NH 3HF, by comparison, do not undergo proton transfer even when an electron is attached. These results were explained by the lower proton affinities of each of these bases (1-120 and NH3) than that of the halide anion. Besides the addition of a single excess electron, additional molecules of ammonia or hydrogen halides might also initiate proton transfer and the formation of ionic bonds. PES studies of multiple ammonia-hydrogen chloride anions [HCl(NH 3)n- (n = 1-5) and multiple ammonia-hydrogen bromide anions [HBr(NH3)n]- (n = 1-3) were carried out in Chapter 7 to test this assumption, but more calculations are needed to draw more thorough conclusions.

ISBN: 9781267752383Subjects--Topical Terms:

560527
Chemistry, Physical.

Photoelectron spectroscopic studies of gas phase, singly charged anions of solvated nucleobases, modified nucleobases, chiral macromolecules, and acid-base clusters.
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100 1 $a Chen, Jing. $3 837948
245 1 0 $a Photoelectron spectroscopic studies of gas phase, singly charged anions of solvated nucleobases, modified nucleobases, chiral macromolecules, and acid-base clusters.
300 $a 230 p.
500 $a Source: Dissertation Abstracts International, Volume: 74-03(E), Section: B.
500 $a Adviser: Kit H. Bowen.
502 $a Thesis (Ph.D.)--The Johns Hopkins University, 2012.
520 $a The subject of this thesis is the spectroscopic study of negative cluster ions using the technique of negative ion photoelectron spectroscopy (PES). Studies of the gas-phase, hydrated and rare-gas solvated nucleobase anions in Chapter 2 not only provide the first evidence for the strong coupling between the dipole-bound and valence anionic states, but also give the best experimentally-based estimations to date for the valence adiabatic electron affinity values for several canonical nucleobases. In Chapter 3, comparisons between the anions and corresponding neutral molecules of uracil, 4-thiouracil, 2,4-dithiouracil, 5-chlorouracil, and 5-fluorouracil show that sulfur and halogen modifications of uracil substantially increase their electron affinities and give rise to significant changes in the electronic structure. PES studies of the canonical, valence 6-azauracir anion and its ab initio, many-body calculations in Chapter 4 conclude that the replacement of C-H with a nitrogen atom at the C6 position of uracil significantly changes the electronic structure of the compound. Modified uracils have potential as radio-sensitizing agents in oncology, Chapter 5 explores the properties of chiral macromolecules (1- and d- Nparanitrophenylalanine), in order to examine how molecular properties of the individual "components" of a large molecule can be correlated to that of the "super" molecule. Chapter 6 deals with electron-induced proton transfer. It is known that electron attachment to hydrogen bonded XH···NH 3 (X = CI, Br, I) complexes gave rise to intermolecular proton transfer from HX to NH3 to form ammonium halide anions. In Chapter 6, our studies suggest that both NH3H2O and NH 3HF, by comparison, do not undergo proton transfer even when an electron is attached. These results were explained by the lower proton affinities of each of these bases (1-120 and NH3) than that of the halide anion. Besides the addition of a single excess electron, additional molecules of ammonia or hydrogen halides might also initiate proton transfer and the formation of ionic bonds. PES studies of multiple ammonia-hydrogen chloride anions [HCl(NH 3)n- (n = 1-5) and multiple ammonia-hydrogen bromide anions [HBr(NH3)n]- (n = 1-3) were carried out in Chapter 7 to test this assumption, but more calculations are needed to draw more thorough conclusions.
590 $a School code: 0098.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Chemistry, Molecular. $3 1676084
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710 2 $a The Johns Hopkins University. $3 1017431
773 0 $t Dissertation Abstracts International $g 74-03B(E).
790 $a 0098
791 $a Ph.D.
792 $a 2012
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3532403