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Full-Text Articles in Chemistry
Acid Dissociation Of Chloroguaiacols And Ph Dependent Sorption To Estuarine Sediments, Jennifer Lisa Gundersen
Acid Dissociation Of Chloroguaiacols And Ph Dependent Sorption To Estuarine Sediments, Jennifer Lisa Gundersen
Dissertations, Theses, and Masters Projects
Chloroguaiacols are common components of bleached kraft pulp mill effluent known to bioaccumulate in aquatic organisms, and sorb onto particulate material and sediments. Ionization properties of the chloroguaiacols must be known in order to explain their sorptive behavior in aquatic systems. to obtain this information, thermodynamic acid dissociation constants (p&K\sb{lcub}\rm a{rcub})& of guaiacol (o-methoxyphenol) and nine chloroguaiacols have been determined by spectrophotometric methods. These experimental p&K\sb{lcub}\rm a{rcub}& values have been compared with literature values, values predicted by the Hammett equation and predictions by quantum chemical calculations using MOPAC 6.0 with AM1 and MNDO Hamiltonian operators. Experimental and predicted acidities were …
First Principles Linear Response Calculations Of Lattice Dynamics, Cheng-Zhang Wang
First Principles Linear Response Calculations Of Lattice Dynamics, Cheng-Zhang Wang
Dissertations, Theses, and Masters Projects
First principles calculations, using the density-functional theory and particularly the local density approximation (LDA), have achieved remarkable success in studying the properties of solid state systems. Although the basic results of these calculations are the electronic structures (eigenvalues, eigenfunctions, etc.) and the total energy of ground state, many other related physical properties can be deduced from them by investigating their response under external perturbations. Using the linear response method with linearized-augmented-plane-wave (LAPW) basis, we have calculated lattice dynamical properties of important semiconductors CuCl, SiC and ferroelectric KNbO{dollar}\sb3.{dollar} CuCl is known to exhibit large anharmonic effects and possibly a complicated multi-well …
Mechanisms Of Poly(Vinyl Chloride) Pyrolysis In The Presence Of Transition Metals, William Stephen Bryant
Mechanisms Of Poly(Vinyl Chloride) Pyrolysis In The Presence Of Transition Metals, William Stephen Bryant
Dissertations, Theses, and Masters Projects
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