Skeletal bond density

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. 

Figure 5-20 Local Density 6-31G vs. Experimental Skeletal Bond Angles...

Comparative data for heavy-atom bond lengths and skeletal bond angles for molecules incorporating one or more third or fourth-row, main-group elements are provided in Appendix A5 Table A5-39 for Hartree-Fock models with STO-3G, 3-2IG and 6-3IG basis sets. Table A5-40 for the local density model, BP, BLYP, EDFl andB3LYP density functional models and the MP2 model, all with the 6-3IG basis set, and in Table A5-41 for MNDO, AMI and PM3 semi-empirical models. 6-31G, local density, density functional and MP2 calculations have been restricted to molecules with third-row elements only. Also, molecular mechanics models have been excluded from the comparison. A summary of errors in bond distances is provided in Table 5-8. 

Table A5-32 Skeletal Bond Angles. Local Density Models... 

Table A5-33 Skeletal Bond Angles. BP Density Fnnctional Models... 

Table A5-34 Skeletal Bond Angles. BLYP Density Fnnctional Models (2)... 

Pp is the pure polymer density while is the modulus of temporary elasticity and Mm is the mean molar weight of one skeletal bond. It is considered that the mean number Ne is also involved in NMR properties. However, the relevant experimental quantity which is directly associated with the characterisation of... 

As has been shown above, a polymeric chain can be simulated with the aid of Equation 2.10. This equation allows both crosslinked polymer topology (the values and are functions of the chemical crosslinking density v ) and its molecular characteristics (the value is defined by skeletal bond length f and characteristic ratio C, which serves as an indicator of the chain statistical flexibility and also depends on Z ) to be accounted for [131]. 

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