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Full-Text Articles in Physical Sciences and Mathematics
Thermochemistry And Kinetics In Pyrolysis And Oxidation Reaction Of Oxygenate Chlorocarbons, Neopentane, And Ortho-Xylene, Hongyan Sun
Dissertations
Thermochemical properties of chlorinated alcohols, chlorinated hydroperoxides and corresponding alkoxy, hydroxy alkyl radicals, peroxy and hydroperoxy alkyl radicals are determined by ab initlo and density functional calculations for modeling and optimization of complex chemical processes for combustion or incineration of chlorinated hydrocarbons. The entropy and heat capacities from vibrational, translational, and external rotational contributions are calculated by statistical mechanics, and the hindered rotational contributions to S°298 and Cp(T)'s are calculated by using direct integration over energy levels of the internal rotational potentials. The values of ΔHf°298 are determined using isodesmic reactions …
Pharmacophore Derivation Using Discotech And Comparison Of Semi-Emperical, Ab Initio And Density Functional Comfa Studies For Sigma 1 And Sigma 2 Receptor-Ligands, Dawoon Jung
Dissertations
This study describes the development of pharmacophore and CoMFA models for sigma receptor ligands. CoMFA studies were performed for 48 bioactive sigma 1 receptorligands using [H3 ](+) pentazocine as the radioligand, for 30 PCP derivatives for sigma 1 receptor-ligands using [3H](+)SK-F 10047 as the radioligand and for 24 bioactive sigma 2 receptor-ligands using the radioligand [H3](+)DTG in the presence of pentazocine. Distance Comparisons (DISCOtech) was used as the starting point for CoMFA studies. The conformers, derived by DISCOtech were optimized using AMi, or HF/3-21G* in Gaussian 98. The optimized geometries were aligned with the pharmacophore, …