Extended molecules

This effect is also observed with some polymers. The trans form of a hydrocarbon chain requires an energy about 0.8 kcal/mole less than the gauche. The trans form leads to an extended molecule and in hydrocarbons this becomes more favoured as the temperature is lowered. Linear polyethylenes take up this conformation in the crystalline state. 

The thermodynamic analysis of conformational and structural transformations in the melt at high pressures34 showed that the free volume and free energy minimum required for hydrostatic compression is attained as a result of the transition of the molecules in the melt into a more extended conformation (gauche —> trans transitions) since the extended molecules ensure a more compact packing of the chains at compression. Chain uncoiling leads to a decrease in their flexibility parameter f with increasing pressure p ... 

The hot curing process normally uses polyether diol precursors with molecular weights of 3,000 to 5,000 g/mole. We can control the stiffness of the foam by adjusting the average number of isocyanate groups on the chain extender molecules. The higher the functionality of the isocyanate molecules, the more crosslinked, and hence stiffer, will be the product. 

To provide further insight into the nature of multiple conduction states observed experimentally, DFT-based calculations of alkanedithiols coupled to Au electrodes were carried out. Calculations were performed for different configurations of an extended molecule composed of an n-alkanedithiol with variable chain length (n = 4... 10) bridged between two pyramids of 45-55 Au atoms (Fig. 15a-c). These clusters mimic the contact region of the gold electrodes. Molecular... 

The first flavonoids, the chalcones, are formed from HCA-CoA esters, usually 4-coumaroyl-CoA (Figure 3.2), in three sequential reactions involving the extender molecule... 

If the solute molecule has a dipole moment, it is expected to differ in various electronic energy states because of the differences in charge distribution. If the solvent is nonpolar, then the rough description of the interaction is dipole-induced dipole type. In polar solvents, dipole-dipole interactions also become important. The London forces are always present. For the calculation of dipole-dipole interaction energy, point dipole approximations are made which are poor description for large extended molecules. 

Two conformations are possible for compound 73 one a compact folded structure (74 R = PMP) and the other a more extended molecule 75. In 74 (R = PMP), the H(8a)-C(8a) bond is in the flagpole position of a boat-shaped six-membered ring and is almost perpendicular to the plane of the fused benzene ring. Evidence from NMR spectroscopy shows that this form is the dominant or exclusive conformer present in solution <1998T15227>. 

The theoretical formalism for dealing with such a molecular device is the NEGF-DFT which has two different kinds of implementations. The implementation in [27,32,33] adopts a cluster approach in which the device scattering region (called extended molecule ) is calculated within DFT while the device leads are treated within tight-binding models. The main... 

Fig. 1. Schematic plot of a molecular electronic device in the Metal-Molecule-Metal configuration. The device consists of a scattering region connected to external sources through metallic leads. The scattering region (the extended molecule) contains the molecule and several layers of the metal leads. The molecule is placed between lines...

Some physical and functional properties of casein modified by the covalent attachment of amino acids are given in Table IX. Despite extensive modification, the relative viscosities of 2% solutions of the modified proteins did not change significantly, with the exception of aspartyl casein which was more viscous. There was some decrease in the solubilities of aspartyl casein and tryptophyl casein as compared with the casein control. It is anticipated that adding some 11.4 tryptophyl residues per mole of casein would decrease the aqueous solubility of the modified protein. However the results with aspartyl casein are unexpected. The changes in viscosity, solubility, and fluorescence indicate that aspartyl casein is likely to be a more extended molecule than the casein control. There was a marked decrease in the fluorescence of aspartyl casein and tryptophyl casein (see Table IX). The ratios of the fluorescences of acetylmethionyl casein to methionyl casein and t-BOC-tryptophyl casein to tryptophan casein were 1.20 and 2.01, respectively, indicating the major effects that these acyl groups have on the structure of the casein. 

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