Other Chemistry Commons^™

Use Of Quantum Mechanical Calculations To Investigate Small Silicon Carbide Clusters, Jean W. Henry

Theses and Dissertations

Density Functional Theory (DFT) method was employed to model silicon carbide small clusters. Comparing the DFT calculation results with experimental results that observed by using photoelectron spectroscopy (PES), DFT predicts the same structures that experiment observed. For electron affinity, DFT results are in good agreement with experimental results, the root mean square negative offset 0.1 eV found using medium size of basis set (cc-pVDZ+) calculation. DFT results for vibrational frequencies are in good agreement with experiment results; the root mean square error is 72.5 cm^-1 wave number. 16 ground state structures of Si_mC_n (m ≤ 4, …

Dispersion Of Potassium Nitrate And The Resulting Strong Basicity On Zirconia, Ying Wang, Wenyu Huang, Yuan Chun, Jia Rong Xia, Jian Hua Zhu

Wenyu Huang

A novel solid superbase is derived from zirconia-supported potassium nitrate. Dispersion and decomposition of potassium nitrate on zirconia were investigated and compared with that on alumina to explore the effect of the support on the preparation of solid strong bases. Spontaneous dispersion capacity of KNO3 on ZrO2 was found to be 8.1 K+ nm-2, very close to that of a vacant site on ZrO2. An unusually strong basicity was generated on ZrO2 through decomposition of the loaded KNO3 that began around 613 K, enhancing the catalytic activity of ZrO2 in cis-but-2-ene isomerization at 273 K. Moreover, KNO3/ZrO2 samples, except 34% …

Synthesis And Characterization Of Potassium-Modified Alumina Superbases, Ying Wang, Jian Hua Zhu, Wenyu Huang

Wenyu Huang

Novel solid superbases can be prepared by dispersing potassium salts such as K2CO3 and KHCO3 on alumina followed by thermal treatments. The resulting materials show an extremely high activity in the isomerization of cis-but-2-ene at 0°C and possess base strength of at least H− = + 26.5. X-Ray diffraction (XRD) and Raman spectra of K2CO3 or KHCO3 modified alumina reveal the formation of potassium hydroalumina carbonate, which is the precursor of active species. Decomposition of potassium salts on alumina has been studied by use of thermal gravimetric differential thermal analysis (TG-DTA) and temperature programmed decomposition-mass spectrometry (TPDE-MS). Two CO2 evolution …

Preliminary X-Ray Diffraction Studies Of The Transcriptional Inhibitory Antibody Fab41.4, Johanna Mazlo, Robyn L. Stanfield, Ian A. Wilson, Steven H. Hinrichs, John J. Stezowski

Chemistry Department: Faculty Publications

The binding of transcription factor ATF-1 to DNA contributes to gene expression and regulation of cell growth. Antibody Mab41.4, raised against ATF-1, and its derivatives Fab41.4 and scFv41.4 inhibit specific DNA binding in vitro and induce apoptotic death of tumor cells in vivo. Structural studies of Fab41.4 were performed to gain insight into the mechanism of action of this potentially therapeutic antibody. The optimal conditions for crystallization of Fab41.4 were determined. Crystals were needle-like in appearance, displayed C2 space-group symmetry and diffracted to a resolution of 1.6 Å. The unit-cell parameters were determined to be a = 186.64, b = …

Computational Studies Of Constant Bond Dissociation Enthalpy Ratios And Novel Structures For [H3, B, C, F]+, Le Li

Masters Theses

This thesis describes two separate computational chemistry projects. The first project is a study of constant bond dissociation enthalpy ratios, and the second project is a study of the rearrangement and fragmentation processes on the singlet potential energy surface of the [H₃, B, C, F]⁺ system.

G2 and G2(MP2) enthalpies have been calculated for isoelectronic AB₂ systems with singlet-linear, singlet-nonlinear, triplet-linear, and triplet-nonlinear electronic states and geometries, and for isoelectronic AB systems with singlet and triplet electronic states. For these systems, A = B^-, Al^-, Ga^-, C, Si, Ge, N …