Arvi Rauk, Orbitals, Inc.

Department of Chemistry
University of Calgary
Calgary, AB Canada T2N 1N4

Email: rauk@ucalgary.ca
Phone: (403) 220-6247
FAX: (403) 289-9488

- Curriculum Vitae

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Research Interests-last updated September 5, 2000.

My research interests are in the area of theoretical organic chemistry, with emphasis on free radical structure and reactivity, chiroptical properties,  and orbital interaction theory. For more details, go to: 

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• Oxidative Damage to Proteins

 
This is a collaborative project with Dr. D. A. Armstrong. We are conducting a theoretical investigation into the relative sensitivities of free-radical induced damage by hydrogen abstraction to the alpha carbon site of various amino acid residues in proteins.
See the Gazette article about our Alzheimer's Research.

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• Optical Activity

This work aims at understanding the relationship between the optical properties of a substance and its handedness. To this end we have developed computer programs to predict the circular dichroism spectrum in the UV/visible and infrared regions of the spectrum. The electronic CD research has been in collaboration with Dr. Gennadii V. Shustov. The vibrational circular dichroism work was developed by (then) graduate students, Remo Dutler, and Danya Yang who developed the VCT90 program. Experimental VCD measurements were carried out by the group of Dr. H. Wieser, with whom we have a continuing collaboration.


This is the VCT90-DO Vibrational Circular Dichroism (VCD) spectrum of Propylene oxide between 1600 cm-1 (left) and 700 cm-1.
 
 
 

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• Orbital Interaction Theory (see new interactive SHMO)

- This is the interaction diagram of a sigma bond interacting with a low-lying pi* orbital

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• Lewis Acidity and Basicity - This is the AlCl3-ClCH3 complex 

Dimethyl aluminum methoxide
• Reaction Mechanisms
• Radicals alpha to N
• D. A. Armstrong, D. Yu, and A. Rauk, Gas Phase and Aqueous Thermochemistry of Hydrazine and Related Radicals and the Energy Profiles of Reactions with H. and OH.: An Ab Initio Study, J. Phys. Chem. J. Phys. Chem. 101, 4761-4769 (1997).TS for H abstraction from hydrazine by hydroxyl
•  D. D. M. Wayner, K. B. Clark, A. Rauk, D. Yu, and D. A. Armstrong, C-H Bond Dissociation Energies of Alkyl Amines, J. Am. Chem. Soc., 119, 8925-8932 (1997).
• M. Jonsson, D. D. M. Wayner, D. A. Armstrong, D. Yu, and A. Rauk, On the Thermodynamics of Peptide Oxidation, J. Chem. Soc. Perkin II, 1967-1972 (1998).
• J. Berges GSH project
• S. A. Glover HERON project
• G. V. Shustov Dioxirane project
• Carbene Rearrangements (with M. T. H. Liu and G. V. Shustov)
• G. V. Shustov, M. T. H. Liu, A. Rauk, Origin of the Stereodelectivity of Intramolecular 1,2-Hydrogen Shift in Singlet Chlorocarbenes. A Theoretical Study, J. Phys. Chem., 101, 2509-2513 (1997).
• J. M. Coxon project -
• J. M. Coxon, R. G. A. R. Maclagan, A. Rauk, A. J. Thorpe,and D. Whalen, Rearrangement of Protonated Propene Oxide to Protonated Propanal, J. Am. Chem. Soc., 119, 4712-4718 (1997).
• JimCoxon's reaction coordinate for the acid catalyzed opening of propeneoxide
• Tiffany Saunders Animation Project -

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