Research Projects
Supported by HKU's High Performance Computing Facilities |
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Researcher: |
Ms Pik-ying Chan,
PhD student |
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Project Title: |
Time-resolved Resonance Raman Spectroscopic and Density Functional Theory
Study of Arylnitrenium ions |
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Project Description: |
Arynitrenium ions are believed to be key intermediates in chemical
carcinogenic reaction of aromatic amines and there has been a great deal of
interest on their properties and reactions. Arylnitrenium ions like the
2-fluorenylnitrenium ion were found to be trapped by guanine bases in DNA
and form a C-8 adducts. Such trap is thought to result in carcinogenic
mutations. A range of laser spectroscopy techniques have been used to study
the lifetime, reactivities and reaction kinetics of the short-lived
arylnitrenium ions in room temperature solution. However, few structural and
bonding properties are measured ‘directly’. Such information is significant
to study the substitution effect and the role of arylnitrenium ions in the
carcinogenic reaction. So, we apply Time-resolved resonance Raman
spectroscopy to study the structural and bonding properties of some
representative arylnitrenium ions with the help of Density Functional Theory
computation. |
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Project Duration: |
4 years |
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Project
Significance: |
Arylnitrenium ions are believed to play an important role in the
carcinogenic reaction of aromatic amines, but its reaction mechanism is
still not known. Hence, it is worth to study its structural and bonding
properties in aqueous solution (a biological condition). Such information is
significant to study the substitution effect and the reaction mechanism of
arylnitrenium ions with DNA base in human. |
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Results
Achieved: |
We expect to examine the substitution effect and the reaction mechanism of
some representative arylnitrenium ions with DNA base in aqueous solution. |
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Remarks on the
Use of High Performance Computing Cluster: |
The HPC Cluster helps to study the structural and bonding properties of some
arylnitrenium ions by doing the Density Functional Theory calculation. |
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