Constitution and molecular descriptors

Cartesian RDF descriptors cover the three-dimensional arrangement of atoms these descriptors are suited to represent steric differences that may affect different behavior in chemical reactions. Whereas the initial bond distance range is similar. 

FIGURE 5.8 Stereoisomers of a Ruthenium complex with sulfur-dominated coordination sphere. Staggered trans- i conformer with equatorial and axial phenyl group (a) crossed trans- H conformer with equatorial phenyl groups (b) butterfly cw-N conformer with equatorial phenyl groups (c). All molecules were geometry optimized with an MM-r force field in a Newton-Raphson algorithm [5]. 

FIGURE 5.9 (a) Molecular Cartesian RDF descriptors for the stereoisomers shown in 

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