Bond-density surface

Surface Reaction Kinetics-Based Models. The basic consideration in reaction kinetics models is that the reaction rate is determined by the lattice strueture on the surface. The difference in the lattice structures of various crystal planes gives rise to differences in surface bond density, electron density, surface free energy, and so on, which then determine the dissolution rate of the surface silicon atoms. All etching... 

Electron densities, bond densities, and spin densities, as well as particular molecular orbitals may be displayed as graphical surfaces. In addition, the value of the electrostatic potential or the absolute value of a particular molecular orbital may be mapped onto an electron density surface. These maps provide information about the environment around the accessible surface of a molecule. Electrostatic potential maps show overall charge distribution, while orbital maps reveal likely sites for electrophilic and/or nucleophilic attack. Surface displays may be combined with any type of model display. 

The following bond density surface for hex-5-en-l-yne clearly allows you to see whicf atoms are connected. It does not, however, distinguish single, double and triple carbon-carbon bonds as clearly as a simple skeletal model. 

The usefulness of the bond density surface is more apparent in the following model o diborane. The surface shows that diborane is not flat. It also shows that there is relatively little electron density between the two borons. Apparently there is no boron-boron bonr in this molecule. This is information that we can extract from the bond density surfact model. We do not have to assume this information in order to construct a model. We would need it in order to construct a conventional model. 

Bond density surfaces are also superior to conventional models when it comes te describing chemical reactions. Chemical reactions can involve many changes in chemica bonding, and conventional formulas are not sufficiently flexible to describe what happen (conventional plastic models are even worse). For example, heating ethyl fonnate t( high temperatures causes this molecule to fragment into two new molecules, foraii( acid and ethene. A conventional formula can show which bonds are affected by ths reaction, but it cannot tell us if these changes occur all at once, sequentially, or in soms other fashion. 

On the other hand, the bond density surface is able to provide quantitative information The three surfaces shown below correspond, respectively, to the reactant, the transitioi state (a transition state is a molecule that is on the way to becoming the products an< its energy defines how fast the reaction can proceed), and the two products. 

Bond density surface for diborane locates bonds. 

Based on its structure and valence electron count, draw a Lewis structure or series of Lewis structures for diborane Examine the bond density surface. Does it substantiate 01 refute your speculation ... 

Draw a Lewis structure (or series of Lewis structures) foi 2-norbornyl cation which adequately describes its geometry, charge distribution and bond density surface, Relate this structure to your description of 3-methyl-1-butyl cation. 

Examine transition-state structures and bond density surfaces for the Diels-Alder, ene and Cope reactions. 

Bond density surface for transition state for ene reaction shows making and breaking of bonds. 

Finally, examine bond density surfaces for the lower-energy transition state for each reaction. Are all bonds broken and formed to roughly the same extent, or are some bonds made or broken to greater extent ... 

Bond density surface for 9-BBN-i4-methylpent-2-ene at C2 reveals to what extent bonds are formed in hydroboration transition state. 

Robertson has summarized the three recent classes of models of a-Si H deposition [439]. In the first one, proposed by Ganguly and Matsuda [399, 440], the adsorbed SiHa radical reacts with the hydrogen-terminated silicon surface by abstraction or addition, which creates and removes dangling bonds. They further argue that these reactions determine the bulk dangling bond density, as the surface dangling bonds are buried by deposition of subsequent layers to become bulk defects. 

Silica-based stationary phases with a chemically bonded ligand on the surface can be characterized by the carbon content (grams of carbon per 100 g of packing) and by the bonding density (micromols of ligand bonded/square meter of initial silica surface area). 

The surface condition of a silicon crystal depends on the way the surface was prepared. Only a silicon crystal that is cleaved in ultra high vacuum (UHV) exhibits a surface free of other elements. However, on an atomistic scale this surface does not look like the surface of a diamond lattice as we might expect from macroscopic models. If such simple surfaces existed, each surface silicon atom would carry one or two free bonds. This high density of free bonds corresponds to a high surface energy and the surface relaxes to a thermodynamically more favorable state. Therefore, the surface of a real silicon crystal is either free of other elements but reconstructed, or a perfect crystal plane but passivated with other elements. The first case can be studied for silicon crystals cleaved in UHV [Sc4], while unreconstructed silicon (100) [Pi2, Ar5, Th9] or (111) [Hi9, Ha2, Bi5] surfaces have so far only been reported for a termination of surface bonds by hydrogen. 

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