The University of Missouri at Columbia
Chemistry 433, Computational Chemistry, FS02

Group Projects

Student #1: Nalini Shenoy
Project #1: The thermal stability of S-nitrosothiols: experimental studies and ab initio calculations on model compounds
Bainbrigge, N.; Butler, A. R.; Gorbitz, C. H.
J. Chem. Soc., Perkin Trans. 2 1997, 351-353.
Original Submission, Revision with Answer Key, Peer Review Evaluation=86.3
Project #2: Investigating Steric and Electronic Effects on the Thermal Stability of Disulfide Bridges
in Peptides with Semi-Empirical, DFT and MP2 Theory.
Original Submission. Revised Submission. Peer Review Evaluation=92

Student Group #2: Daniel Bassil & Kate Shipova
Project #1: Attractive Through-Space S-O Interaction in the DNA-Cleaving Antitumor Antibiotic Leinamycin
Wu, S.; Greer, A. J. Org. Chem. 2000, 65, 4883-4887.
Original Submission, Revision with Answer Key, Peer Review Evaluation=87.3
Project #2: Comparison of Reactivity of Two Simple Leinamycin Analogs
Original Submission., Revised Submission., Peer Review Evaluation=87

Student Group #3: Papiya Majumdar & Maria Gomes
Project #1: Ab Initio Calculation of Amide Carbonyl Stretching Vibrational Frequencies
in Solution with Modified Basis Sets. 1. N-Methyl Acetamide
Kubelka, J.; Keiderling, T. A.
J. Phys. Chem. A 2001, 105, 10922-10928
Original Submission, Revision with Answer Key, Peer Review Evaluation=89.2
Project #2: Vibrational Analysis of 18O-Labelled Guanine.
Original Submission. Revised Submission. Peer Review Evaluation=92.5

Student #4: John Brockman
Project #1: Combining Theory with Experiment:
Assessment of the Thermochemistry of SFn, SFn+, and SFn-, n = 1 - 6
Cheung, Y.-S.; Chen, Y.-J.; Ng, C. Y.; Chiu, S.-W.; Li, W.-K.
J. Am. Chem. Soc. 1995, 117, 9725-9733.
Original Submission, Revision with Answer Key, Peer Review Evaluation=86.2
Project #2: Ab Initio Calculations of Negative Ion Stabilities in a Hydrogen Glow Discharge.
Original Submission. Revised Submission. Peer Review Evaluation=92.5

Student Group #5: Ming Qian & Sundeep Rayat
Project #1: Torquoselectivity Induced by Lone-Pair Conjugation
in the Electrocyclic Reactions of 1-Azapolyenes
Walker, M. J.; Hietbrink, B. N.; Thomas, B. E.; Nakamura, K.; Kallel, E. A.; Houk, K. N.
J. Org. Chem. 2001, 66, 6669-6672.
Original Submission, Revision with Answer Key, Peer Review Evaluation=89.7
Project #2: Study of the Mechanism of Formation of Isoguanine by Ab Initio Quantum Mechanical Methods
Original Submission. Revised Submission. Peer Review Evaluation=90.3

Student Group #6: Hong Wu & Francisca von Saint Paul
Project #1: C-C and C-N rotational barriers in vinyl ketene and vinyl isocyanate.
Badawi, H. M.; Forner, W.; Al-Saadi, A.
Theochem. 2001, 535, 183-197.
Original Submission, Revision with Answer Key, Peer Review Evaluation=89.2
Project #2: Cytosine Mutation Mechanism Revisited: Employing MP2/6-311G** Calculations
in the Investigation of the Stereochemistry of Cyanvinyl Isocyanates.
Original Submission. Revised Submission. Peer Review Evaluation=94.2

Student Group #7: Nathan Knotts and Dean Farrelly
Project #1: DFT calculations on the electrophilic reaction with water of the guanine and adenine radical cations
Reynisson, J.; Steenken, S.
J. Phys. Chem. 2002, 4, 527-532.
Original Submission, Revision with Answer Key, Peer Review Evaluation=90.3
Project #2: Ab initio study of a mechanism for
DNA cross-linking between Guanine and Guanine radical cation.
Original Submission. Revised Submission. Peer Review Evaluation=93.2