Physical Sciences and Mathematics Commons^™

The Microwave Spectrum, Ab Initio Analysis, And Structure Of The Fluorobenzene–Hydrogen Chloride Complex, M. Eugenia Sanz, Sonia Antolinez, Jose L. Alonso, Juan C. Lopez, Robert L. Kuczkowski, Sean A. Peebles, Rebecca A. Peebles, Faith C. Boman, Elfi Kraka, Dieter Cremer

Sean A. Peebles

The fluorobenzene–hydrogen chloride π-hydrogen-bonded complex has been studied by high resolution microwave spectroscopy and ab initio calculations. Rotational spectra of the C6H5F–H35Cl, C6H5F–H37Cl, and C6D5F–H35Cl isotopomers were assigned using pulsed molecular beam techniques in a Fourier-transform microwave spectrometer. The spectra are consistent with a structure of the complex in which the HCl is above the fluorobenzene ring near the ring center, similar to the benzene–HCl prototype dimer. An analysis of the inertial data and the chlorine quadrupole coupling tensor results in two mathematically possible locations for the HCl subunit with respect to the fluorobenzene arising from sign ambiguities in interpreting …

The Microwave Spectrum, Ab Initio Analysis, And Structure Of The Fluorobenzene–Hydrogen Chloride Complex, M. Eugenia Sanz, Sonia Antolinez, Jose L. Alonso, Juan C. Lopez, Robert L. Kuczkowski, Sean A. Peebles, Rebecca A. Peebles, Faith C. Boman, Elfi Kraka, Dieter Cremer

Faculty Research and Creative Activity

The fluorobenzene–hydrogen chloride π-hydrogen-bonded complex has been studied by high resolution microwave spectroscopy and ab initio calculations. Rotational spectra of the C6H5F–H35Cl, C6H5F–H37Cl, and C6D5F–H35Cl isotopomers were assigned using pulsed molecular beam techniques in a Fourier-transform microwave spectrometer. The spectra are consistent with a structure of the complex in which the HCl is above the fluorobenzene ring near the ring center, similar to the benzene–HCl prototype dimer. An analysis of the inertial data and the chlorine quadrupole coupling tensor results in two mathematically possible locations for the HCl subunit with respect to the fluorobenzene arising from sign ambiguities in interpreting …

The Microwave Spectrum, Ab Initio Analysis, And Structure Of The Fluorobenzene–Hydrogen Chloride Complex, M. Eugenia Sanz, Sonia Antolinez, Jose Alonso, Juan Lopez, Robert Kuczkowski, Sean Peebles, Rebecca Peebles, Faith Boman, Elfi Kraka, Dieter Cremer

Faculty Research and Creative Activity

The fluorobenzene–hydrogen chloride π-hydrogen-bonded complex has been studied by high resolution microwave spectroscopy and ab initio calculations. Rotational spectra of the C6H5F–H35Cl, C6H5F–H37Cl, and C6D5F–H35Cl isotopomers were assigned using pulsed molecular beam techniques in a Fourier-transform microwave spectrometer. The spectra are consistent with a structure of the complex in which the HCl is above the fluorobenzene ring near the ring center, similar to the benzene–HCl prototype dimer. An analysis of the inertial data and the chlorine quadrupole coupling tensor results in two mathematically possible locations for the HCl subunit with respect to the fluorobenzene arising from sign ambiguities in interpreting …

The Synthesis Of 2-(1-Indenyl)-Phenol: A Potential Ligand For Metallocene Polymerization Catalysts; And, Ω-Iodoalkyl(Methyl) Malonate Esters: Synthesis And Application In Bioconjugate Chemistry, Sara E. Bendler

Masters Theses

Chapter I:

Metallocene catalysis is an important division of polymerization chemistry. The design of appropriate ligands for metallocene catalysts has focused on stereochemical control and structural diversity. The synthesis of the potential ligand 2-(1-indenyl)-phenol has been developed. Indenyl phenol ligands offer advancements over cyclopentadienyl ligands because the steric and electronic properties of the catalyst could be tailored to suit individual polymerization reactions. 2-(1-Indenyl)-phenol was synthesized with an overall yield of 4% and characterized with ¹H NMR and ¹³C NMR.

Chapter II:

A large percentage of breast malignancies overexpress the nuclear estrogen receptor (ER) protein. Binding to nuclear receptors …

Chlorobenzenes And Chloronitrobenzenes Interaction With Iron (O), Manuel Alejandro Serratos

Masters Theses

Degradation of chlorobenzene, dichlorobenzenes and chloronitrobenzenes (ClB, x-Cl2B and x-ClNO2B) was tested by trying to make them react with metallic iron, Fe (0), in water solvent.

The experiments consisted of optimizing the parameters of the reactions (like minimum mass of iron needed) and analytical detection conditions. Analytical techniques used were gas and liquid chromatography (GC and HPLC), mass spectrometry (MS) and UV-Vis spectroscopy.

No substances other than the initial ClB and x-Cl2B were detected in their tests with Fe (0) after shaking for periods of up to three days, although 10%weight average decreases in concentration were observed.

The ClNO2B isomers …

Synthesis And Characterization Of A Polypyridyl Ru(Ii)-Alloxazine Complex For Adsorption On Tio2-Coated Ito Electrodes, Manisha A. Patel

Masters Theses

TiO₂-coated conducting glass electrodes can be modified by attachment of redox-active molecules to the TiO₂ surface. This thesis describes the synthesis and characterization of a polypyridyl Ru(II) complex that can be covalently bound to a TiO₂ surface through the carboxylate groups of 2,2'-bipyridine-4,4' -dicarboxylic acid, H₂dcbpy. In addition, the bound complex contains a redox-active alloxazine derivative, pptd, which is capable of 2e^-/2H⁺ transfers. Thus the TiO₂-coated electrode is modified with a transition metal complex capable of shuttling H-atoms to substrates in solution. Synthesis of the PF₆^- salt …

Dmap As A Catalyst For Carbon Acylation: Elucidation Of Mechanistic Pathway, Including Spectral Characterization Of The Putative Reactive Intermediate, Jagadish K. Boppisetti

Masters Theses

3-Phenylbenzofuranone, when deprotonated with sodium hydride, forms an extended enolate system which, when treated with excess alkyl chloroformates, affords only oxygen-acylated products, as opposed to the usually desired carbon-functionalized derivatives. It was discovered that such molecules, when treated with a catalytic amount of 4- (N, N-dimethylamino)pyridine (DMAP), rearrange quantitatively to the carbon acylated isomers.

These migrations, which are accompanied by a deep blue color, are proposed to involve a reactive intermediate. This intermediate, which is postulated as an ion pair charge transfer (IPCT) complex, has been closely studied in order to gain a better understanding of the …

Phosphido-Bridged Complexes Linked By Unsaturated Phosphines, Yong Liu

Masters Theses

Di(p-tol)phosphido-bridged complexes, (OC)₄M[μ-P(p-tol)₂]₂M(CO)₄ (M = Mo, W), have been synthesized for the first time. These have been obtained from the reaction of (OC)₅MP(p-tol)₂H with BuLi, followed by air oxidation. The choice of solvent is very important as the intermediate anion, [(OC)₅MP(p-tol)₂] is unstable in THF. An ideal solvent for these preparations is CH₃OCH₂CH₂OCH₃ (monoglyme) from which yields of 68% and 76% were realized for the tungsten and molybdenum complexes, respectively. …