Below are the final papers (unedited) based upon a computational chemistry exercises performed by the students of Chem 4372 (Spring 2007). These are largely based upon problems in chapter 16 of Quantum Chemistry and Spectroscopy by Th. Engel.
Isomerization of methyl isocyanide and the thermal decomposition of ethyl formate at 298K
Adelon Agustin
Reduction Reaction of Trimethylquinine to hydroquinone
Maximilliano Busquet
The Born-Oppenheimer Approximation and Isotopic effects on Molecules
Gildardo Ceballos
The Nucleophilicity of the Cyanide Ion
Jimmy Do
Bond Length And Percent Reduction.
Elodie Epane
Electrostatic potentials in aromatic bicyclics
Lindsey Gaidousek
Stereochemistry of Diels-Alder Reaction: Endo vs Exo Adduct
Olena Gileykova
Geometric Optimization of Tert-butyl and Silicon derived Alcohols and Ethers
Minhdao Hoang
Characteristically study of Keto-enol tautomerization
Naser Hussaini
Relative reactivities of amine nucleophiles towards alkylation in relation to the amine products and reactants present in the solution matrix
Sumayah Hussaini
Comparison of nitrogen inversion barrier in aziridine, azetidine, pyrrolidine, and piperidine using the Hartee-Fock model
Saba Javed
Kryptonite: a practical and theoretical study using ab initio methods
Judah Johns
Energy of Hydrogenation and the Stability of Benzene, Naphthalene, and 1,6-Methanocyclodeca-1,3,5,7,9-pentaene and their Effect on the Reaction of Naphthalene and 1,3-Cyclohexadiene
Alice V. Kasayapanand
Benzenium Ions as Reactive Intermediates for Electrophilic Alkylation
Cyre Kalu
Stability of Allyl and Vinyl Triflates
Rana Kashif Khan
LITHIUM
Catherine Kim
Calculation of energies...
Simon Maaland
Comparing and contrasting the triple bonds in benzyne and 2-butyne.
Samantha Mah
Geometry Optimization of Simple Hydrides BeH2 vs. BH2 vs. CH2 CH2 vs. NH2 vs. H2O
Kathy Pham
Energy Comparisons and Conformational Analysis of Anti Hydrazine Vs. Gauche Hydrazine
Khoa Phan
Bromination of Benzene and Cyclohexene
Sandra K. Phan
The structure of SF4 and XeF6
Kim-Anh Nguyen
A computational approach to the structure and stability of Substituted Singlet and Triplet Carbenes
Nathaniel Reisinger
Failings of the VSEPR model
Huyen Tran
Stability of Electron Deficient Molecules
Umair Virani
Cyclization of 5-hexenyl radical: thermodynamics vs. kinetics
Brendon Vittur
Determination of pKa through electrostatic potential maps
Vanessa Whitlow
Depedency of the Diels-Alder reaction rate on the LUMO energy of the Diene
Birte Wolff