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Theoretical Investigation of the Water
Theoretical Investigation of the Water

... The Water-Gas Shift (WGS: CO+H2O↔CO2+H2) reaction is a key step in hydrogen fuel processing for mobile fuel cell applications. Since the reaction is equilibrium-limited and exothermic, high conversions are favored by low temperatures. However, conventional low-temperature shift catalysts are not act ...
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... Suppose Si (having 4 valence electrons is doped with Ga (which has 3 valence electrons), 3 valence electrons are involved in bond formation with neighboring Si atom. A vacancy is left which can be filled by the transfer of a valence electron from a neighboring Si atom. The movement of electron into ...
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... to model multi-component surface tensions involving compounds used in this study one requires the use of appropriate binary data. However, results indicate that the use of theoretical frameworks which contain parameters derived from binary data may predict unphysical behaviour when taken beyond the ...
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... easy for two reasons. First, the observed structure may be kinetically controlled.23 However, our focus here is thermodynamics. Even at equilibrium though, as discussed further below, the stability of a structure at a nite temperature is determined not only by its potential energy but also by its e ...
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Alberta Chemistry 20-30 Sample CAB Questions - McGraw
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... central atom is surrounded by three shared pairs of electrons. According to VSEPR theory, these electrons should be as far apart as possible, so that the electrostatic force of repulsion between them is the minimum. In such a case, the three electron pairs arrange themselves in trigonal planar geome ...
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... a stable oxidation state more positive by one unit. • Whatever the mechanism, there is a net transfer of two electrons into the σ* orbital of the A−B bond, and the two A−B σ electrons are divided between both metals. • This cleaves the A−B bond and makes an M−A and an M−B bond. ...
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... 13. What is meant by the ‘rate constant, k’ of a reaction? If the concentration is expressed in mol L-1 units and time in seconds, what would be the units for k (i) for a zero order reaction and (ii) for a first order reaction? 14. Define the following terms in relation to proteins: (i) Peptide link ...
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... (or phosphorus penta-oxide) is placed for a few hours in the box. After removing the drying agent by tilting the box on one side, a watch glass (or petri dish) containing water is quickly placed inside the box. It will be observed that the mercury level in the right limb of the manometer slowly incr ...
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... amino acids (Figure 1). These correlations clearly show that the H-bond patterns of the first antiparallel β-sheet and of the central R-helix are very similar under native state and A-state conditions. In contrast, the h3JNC′ correlations in the C-terminal part indicate numerous parallel and antipar ...
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Physical organic chemistry

Physical organic chemistry, a term coined by Louis Hammett in 1940, refers to a discipline of organic chemistry that focuses on the relationship between chemical structures and reactivity, in particular, applying experimental tools of physical chemistry to the study of organic molecules. Specific focal points of study include the rates of organic reactions, the relative chemical stabilities of the starting materials, reactive intermediates, transition states, and products of chemical reactions, and non-covalent aspects of solvation and molecular interactions that influence chemical reactivity. Such studies provide theoretical and practical frameworks to understand how changes in structure in solution or solid-state contexts impact reaction mechanism and rate for each organic reaction of interest. Physical organic chemists use theoretical and experimental approaches work to understand these foundational problems in organic chemistry, including classical and statistical thermodynamic calculations, quantum mechanical theory and computational chemistry, as well as experimental spectroscopy (e.g., NMR), spectrometry (e.g., MS), and crystallography approaches. The field therefore has applications to a wide variety of more specialized fields, including electro- and photochemistry, polymer and supramolecular chemistry, and bioorganic chemistry, enzymology, and chemical biology, as well as to commercial enterprises involving process chemistry, chemical engineering, materials science and nanotechnology, and drug discovery.
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