In this dissertation, a novel method for analyzing computed transition states (TS) for organic reactions is disclosed. It introduces the use of localization-delocalization matrices as parameters in a linear free energy relationship to determine the transition state interactions responsible for differences in energy between the major and minor TS in...
The thermolysis of trans-1 -trimethylsiloxy- 1-vinylcyclotridec-
3-ene (VI-OTMS) led to the formation of two major products: 4-vinylcyclotridecanone
(VII) and cyclopentadec-5-en-l-one (VIII) after
hydrolysis. Ketone VII is produced by a concerted [3, 3] sigmatropic
shift, while ketone VIII is formed by a [1, 3] sigmatropic shift with
a concerted or diradical...
Polycyclic aromatic hydrocarbons (PAHs) are a group of environmental contaminants consisting of fused benzene rings. Parent-PAHs, methylated-PAHs (MPAHs), and PAHs with molecular weight of 302 a.m.u (MW302-PAHs) are considered as unsubstituted-PAHs. These unsubstituted-PAHs undergo transformation reactions resulting in the formation of PAH-transformation products (PAH-TPs), or substituted-PAHs, including nitrated-, oxygenated-, and...
:
_____________________________________________________________________
Staci L. Massey Simonich
Polycyclic aromatic hydrocarbons (PAHs) are a group of
SOCs volatility and persistence properties cause many SOCs to become ubiquitous in the environment as well as accumulate in areas with lower temperatures such as polar or orographic regions. Many anthropogenic SOCs pose a serious risk to human and ecosystem health because of their persistent, bioaccumulative, and toxic properties in...
Atmospheric fine particulate matter (PM2.5) has been linked to the death of 7 million people per year around the planet. The organic portion of PM2.5 is responsible for increases in oxidative stress, inflammation, mutation and carcinogenesis. Anthropogenic activity releases more organic material into the atmosphere, and has increased the amount...
Part I describes the synthesis of bis(fac-S)((tris)2-aminoethanethiolatoiron( III))iron(III) chloride. The compound was first discovered during an attempt to prepare a ternary complex of iron, thiolate and pi-acid ligand. The compound is a reasonably air-stable iron(III)-thiolate that contains a linear tri-iron cluster with each iron bridged to the adjacent iron by...
Two distinct strategies were explored for the enantioselective synthesis of α-heteroatom substituted alkyl boronic esters by stereoselective reagent-controlled homologation using transient chiral carbenoid reagents CHYMX (Y = heteroatom, X = nucleofuge, M = electrofuge). In the first case, a stereospecific reagent-controlled homologation (sStReCH) approach to α-alkoxyalkylboronates using α-metalated S,O- and...
The oxide/electrolyte solution interface has been studied experimentally by two methods, and a mathematical model for the interface has been developed. The change in interfacial potential with solution composition was determined through the capacitance of electrolyte/oxide/semiconductor (EOS) structures and the charge through potentiometric titrations of colloidal oxide suspensions. The differential...