Research Projects Supported by HKU's High Performance Computing Facilities
 
Researcher:
Ms Pik-ying Chan, PhD student
 
Project Title:
Time-resolved Resonance Raman Spectroscopic and Density Functional Theory Study of Arylnitrenium ions
 
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.
 
Project Duration:
4 years
 
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.
 
Results Achieved:
We expect to examine the substitution effect and the reaction mechanism of some representative arylnitrenium ions with DNA base in aqueous solution.
 
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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