Geometry attributes table

To facilitate the comparison of a RS s cis/trans and concave/convex needs with those allowed by a template, CAMEO included in the ring data record a special geometry attributes table (GAT) that tells which template bonds can support a cis or a trans double bond, and which atoms jut out or in (or are junction atoms). (The CFS of every atom could be stored in the GAT or elsewhere, or calculated on the fly after retrieval of the template.) Figure 56 illustrates the geometries assigned. 

Comparison (Tables 7-9) shows that 47 and 48 are similar in their host properties, but they are not equivalent in hehavior. Thus, host compound 48 is more qualified to select according to spatial aspects (see benzene derivatives) and, as a rule, it also forms the thermally more stable inclusions. This may be attributed to the rigid molecular geometry of the spirane 48, whereas the biaryl 47 allows sterical adaptation to different guests via the flexible hinge to a certain degree. 

MD simuations on low-energy [9-H-A] (A = alanine) docking geometries point to EXT as the thermodynamically most favored structures at room temperature. The relevant diastereomeric structures are almost equally stable. Therefore, the observed enantioselectivity has to be attributed to specific stabilization of the exhange transition structures. In this view, the small effects of the configuration of B Sb = (kfi/ks in Table 17) indicates that the B amine displaces alanine from the relevant EXT structure without getting completely into the chiral cavity of the host. 

The emission in compact clusters such as NaArs (c), NaAre (b) and NaAry (c) are calculated to be 14204 cm, 11700 cm and 9617 cm, respectively (see Table 1). The increase of the red-shift and its particularly large value in NaAry (c) is mostly attributable to an increase of the repulsive character of the ground state for more and more compact geometries. 

Table 2 A Comparison of Attributes of Different Types of Extruders Based on Feed and Discharge Geometries... 

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