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Ligand Frameworks For Transition-Metal Complexes That Model Metalloenzyme Active, Denan Wang
Ligand Frameworks For Transition-Metal Complexes That Model Metalloenzyme Active, Denan Wang
Dissertations (1934 -)
Advances in the field of biomimetic inorganic chemistry require the design of sophisticated ligand frameworks that reflect the amazing complexity of metalloenzyme active sites. For instance, most active sites feature extensive hydrogen-bonding interactions between ligands bound to the metal center (the “first” coordination sphere) and nearby units in the outer (or “second”) sphere. Since these interactions modify the structural and electronic properties of the active sites, a number of inorganic chemists have sought to design ligands that permit outer-sphere functional groups to interact with first-sphere donors. This dissertation describes our contribution to these broader efforts to model the second coordination …
S-Nitrosothiols: Electronic Structure And Substituent Effects, Matthew Flister
S-Nitrosothiols: Electronic Structure And Substituent Effects, Matthew Flister
Dissertations (1934 -)
S-nitrosothiols (RSNOs) are biologically important molecules involved in the storage and transport of nitric oxide (NO) and account for much of its signaling activity in living organisms. RSNOs have significant impact on NO signaling through, S-nitrosation, a major post-translational modification of proteins. These unstable thiol derivatives readily undergo homolytic dissociation of the S–N bond to release NO. RSNOs have potential therapeutic applications as NO donors, although the development of novel RSNOs has been slow due to the complex electronic structure of the –SNO group. A specific focus on the impact of the –R group on RSNO properties via substituent effect …
Mixed Valent Metal Pincer Complexes And Reactivity Of Metal Complexes Of Extended Pincer Ligands, Jeewantha Sampath Hewage
Mixed Valent Metal Pincer Complexes And Reactivity Of Metal Complexes Of Extended Pincer Ligands, Jeewantha Sampath Hewage
Dissertations (1934 -)
Historically, the study of mixed valence complexes has been critical for advancing our understanding of electron transfer processes in biological and abiological systems. The recent use of mixed valence complexes in electrochromic materials, and the promise of their use in future technological or molecular electronic applications, has spurred further interest in this class of compound. Previous studies by our research group have shown that gallium(III) or tricarbonylrhenium(I) complexes of pincer-type ligands with diarylamido anchors and either pyrazol-1-yl (pz) or diarylphosphino (PAr2) flanking donors are electroactive species with quasi reversible ligand-centered oxidations. Moreover, the one-electron oxidized derivative with pz flankers, [Ga(L)(L+)]2+ …
With Vibrationally Excited Thiophosgene Molecule And Double-Well Ion Traps, Dmytro Shyshlov
With Vibrationally Excited Thiophosgene Molecule And Double-Well Ion Traps, Dmytro Shyshlov
Dissertations (1934 -)
For practical realization of quantum information processing we need a quantum system that provides reliable preparation of the initial state, high-fidelity quantum gate operations, error tolerance, readout of the result of quantum computation and scalability of the system to increase the number of qubits. In this dissertation we show how these requirements can be addressed for molecular quantum computer. For computational study of quantum information processing with molecules we employ thiophosgene (SCCl2) molecule that has been used as a test system for quantum control experiments [Mol. Phys. 105, 1999 (2007)]. We investigate the gateway scheme of control in which transitions …
Hybrid Computational Toxicology Models For Regulatory Risk Assessment, Prachi Pradeep
Hybrid Computational Toxicology Models For Regulatory Risk Assessment, Prachi Pradeep
Dissertations (1934 -)
Computational toxicology is the development of quantitative structure activity relationship (QSAR) models that relate a quantitative measure of chemical structure to a biological effect. In silico QSAR tools are widely accepted as a faster alternative to time-consuming clinical and animal testing methods for regulatory risk assessment of xenobiotics used in consumer products. However, different QSAR tools often make contrasting predictions for a new xenobiotic and may also vary in their predictive ability for different class of xenobiotics. This makes their use challenging, especially in regulatory applications, where transparency and interpretation of predictions play a crucial role in the development of …
Synthetic And Mechanistic Studies Of Ruthenium Catalyzed C-C, C-N And C-O Bond Activation Reactions, Nishantha Kumara Kalutharage
Synthetic And Mechanistic Studies Of Ruthenium Catalyzed C-C, C-N And C-O Bond Activation Reactions, Nishantha Kumara Kalutharage
Dissertations (1934 -)
Transition metal catalyzed selective C-C, C-N and C-O bond activation reactions are fundamentally important in organometallic chemistry and organic synthesis. Catalytic C-C, C-N and C-O activation are highly valuable for reforming processes of crude oils. Significant research has been devoted to transition metal mediated C-C, C-N and C-O bond cleavage reactions to form new compounds as these processes are expected to provide novel ways to transformation of inexpensive hydrocarbons into more commercially valuable products such as pharmaceuticals, agrochemicals and polymers. A few examples of transition metal catalyzed cross coupling reactions involving C-N bond cleavage have been reported. A well-defined Ru …
Spectral Characterization Of Cytochromes Cyp11a1 (Aka P450scc) Active Site And Catalytic Intermediates, Qianhong Zhu
Spectral Characterization Of Cytochromes Cyp11a1 (Aka P450scc) Active Site And Catalytic Intermediates, Qianhong Zhu
Dissertations (1934 -)
The Cytochromes P450 are monooxygenases which use dioxygen and endogenous reducing equivalents to generate highly reactive intermediates capable of performing several types of oxidative transformations, most commonly, hydroxylations via the so-called Compound I species. There are two main kinds of mammalian P450s: those functioning in drug metabolism and those that facilitate steroid biosynthesis. Steroidogenic P450s participating in the biosynthesis of steroid hormones are involved in a number of different pathways. CYP11A1, one of the steroidogenic P450s also known as P450scc, is the enzyme that converts cholesterol to pregnenolone through side chain cleavage between carbon 20 and 22. The overall process …