Inorganic Chemistry Commons^™

Preparation Of Halogenated Derivatives Of Thiazolo[5,4-D]Thiazole Via Direct Electrophilic Aromatic Substitution, Vladimir Benin, Alan T. Yeates, Douglas Dudis

Chemistry Faculty Publications

Chlorination and bromination reactions of thiazolo[5,4-d]thiazole led to the generation of its mono- and dihalogenated derivatives. These are the first instances of successful direct electrophilic aromatic substitution in the thiazolo[5,4-d]thiazole ring system. X-ray analysis demonstrates that both 2-bromothiazolo[5,4-d]-thiazole and 2,5-dibromothiazolo[5,4-d]thiazole are planar structures, with strongly manifested π-stacking in the solid state. Theoretical analysis of the pyridine-catalyzed halogenation (MP2/6-31+G(d) and B3LYP/6-31+G(d)calculations) reveals that introduction of one halogen actually leads to a slightly enhanced reactivity towards further halogenation. Several halogenation mechanisms have been investigated: 1) The direct C-halogenation with N-halopyridine as electrophile; …

C–N Bond Rotation And E–Z Isomerism In Some N-Benzyl-N-Methylcarbamoyl Chlorides: A Dft Study, Michael Horwath, Vladimir Benin

Chemistry Faculty Publications

The current report presents the first theoretical study of the restricted CN bond rotation in carbamoyl chlorides. Several N-benzyl-N-methylcarbamoyl chlorides were investigated, with varying pattern of substitution in the aromatic ring. Optimizations and frequency calculations were conducted employing DFT at the B3LYP/6-31+G(d) level of theory. Each of the studied structures exhibits a pair of rotamers (s-Z and s-E), generated upon rotation around the C(O)N bond. The s-E isomer is the global minimum in every case, but the preference for it is usually less than 1 kcal/mol. Two possible transition state structures were identified …

Critically Evaluated Thermochemical Properties Of Polycyclic Aromatic Hydrocarbons, María Roux, Manuel Temprado, James Chickos, Yatsuhisa Nagano

Chemistry & Biochemistry Faculty Works

No abstract provided.

Critically Evaluated Thermochemical Properties Of Polycyclic Aromatic Hydrocarbons, María Victoria Roux, Manuel Temprado, James S. Chickos, Yatsuhisa Nagano

James Chickos

No abstract provided.

Optical And Vibrational Spectroscopic Studies Of Synthetic Maya Pigments As A Function Of, Swati Kumar

Open Access Theses & Dissertations

Pigments developed by the Mayan civilization around 8th century, represent some of the most versatile pigments known to date. Several derivatives of these pigments are popular subjects of current research interest. This is due to the characteristic stability which is provided by a bonding mechanism between the dye and the clay. One such pigment "Maya Blue", a mixture of Indigo and Palygorskite, provides a dramatic background for murals and ceramics throughout Mesoamerica. Several research groups have devoted time and interest in unlocking its particular features.1-3

The work embodied in this Thesis is focused on the synThesis and characterization of three …

A Study Of The Interaction Of Thioindigo Dye, With Several Inorganic Host Materials, Alejandra Ramirez

Open Access Theses & Dissertations

Maya Blue has been the focus of numerous studies and is believed to be a mixture of palygorskite clay and indigo dye.^1,2 Several derivatives of this pigment have been developed with intriguing properties. For instance, the dye thioindigo reacts with the palygorskite clay to exhibit a broad range of colors from red to blue under UV-Vis excitation. Based on FT-Raman and computer simulation, previous work performed in our group could relate indigo and thioindigo interaction to the aluminum sites in the framework. super>3,4

The work performed with other inorganic host materials such as, layer structures and zeolites have …

Organotitanium-Aluminum Promoted Carbometalations Of Alkynols: Substituent Effects, Nikola A. Nikolic

Dissertations, Theses, and Masters Projects

No abstract provided.