MARC 主機 00000nam 2200000 a 4500
001 AAI3344628
005 20091030083403.5
008 091030s2009 ||||||||s|||||||| ||eng d
020 9781109027723
035 (UMI)AAI3344628
040 UMI|cUMI
100 1 Munk, Barbara Helen (Ustasiewski)
245 10 Applications of electronic structure theory to problems in
zinc oxide chemical vapor deposition and DNA nucleobase
mutations|h[electronic resource]
300 268 p
500 Source: Dissertation Abstracts International, Volume: 70-
02, Section: B, page: 1056
500 Adviser: H. Bernhard Schlegel
502 Thesis (Ph.D.)--Wayne State University, 2009
520 The thesis research described herein employs electronic
structure theory to develop a better understanding of
reaction mechanisms of interest to materials scientists,
biochemists and toxicologists. In Chapter 2, the tools of
electronic structure theory have been used to provide a
better understanding of the mechanism for zinc oxide
chemical vapor deposition via a radical mechanism. The
data provide new information on the reactivity of
diethylzinc and the possible side products formed during
radical-initiated polymerization of zinc oxide. This
information will be helpful to scientists seeking to
optimize CVD reaction conditions in order to produce high
quality zinc oxide films. Chapter 3 describes a
computationally efficient method for calculating the site-
specific p Ka of DNA and RNA nucleobases and predicts a
significant difference in the relative acidity of specific
protons within the Gh and Sp oxidation products. These
data should prove useful to biochemists seeking to explain
the differences in observed mutagenicity of these two
adducts
520 Chapters 4 and 5 describe the results of studies mapping
the energetics of the formation of three mutagenic species
: 2,6-diamino-4-hydroxy-5-formamidopyrimidine (FAPyG),
spiroiminodihydantoin (Sp) and guanidinohydantoin (Gh)
from the DNA nucleobase, guanine. Chapter 6 provides an
overview of a study evaluating the potential energy
surface for the formation of spiroiminodihydantoin from
guanidinohydantoin under conditions typically used for the
storage of experimental samples. Work evaluating possible
mechanisms of formation of guanine:lysine adducts as a
model for DNA:protein crosslinks is described in Chapter
7. For experimentalists seeking to understand the
underlying processes by which DNA is damaged, this new
information offers a molecule-scale glimpse of potentially
key, albeit transient, intermediates formed along each
pathway. This new insight may lead to exploration of
techniques designed to isolate and identify these
compounds and confirm the proposed reaction mechanism, or,
alternatively, to pursue alternative ways of reducing DNA
damage by preventing the formation of these intermediates
590 School code: 0254
650 4 Chemistry, Biochemistry
650 4 Chemistry, Physical
690 0487
690 0494
710 2 Wayne State University.|bChemistry
773 0 |tDissertation Abstracts International|g70-02B
856 40 |uhttps://pqdd.sinica.edu.tw/twdaoeng/servlet/
advanced?query=3344628
912 PQDT
| Location | Call No. | Barcode | Item Status | |
