Path-type MCis

Path-Type MCIs A path in a molecular graph is an ordered set of consecutive bonds (bi, b2, bi. bm) with the property that bond bk (1 k m) starts from the atom where bond bk-1 ends. The length of such a path is m. The order of a path equals its length m. The general formula for a path-type MCI is 

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Chain-Type MCls A chain is a closed path, a path that ends at the same atom from which it started. CH-type MCIs describe the type of rings that are present in a molecule and the substitution pattern on those rings. For example, an eighth-order chain-type MCI, 8xch is defined for any substructure that corresponds to the graph of either cyclooctane, methylcycloheptane, or ethylcyclohexane. Calculation of CH-type MCIs is performed in analogy to the MCIs defined previously. 

Delta values are used to calculate molecular connectivity indices (MCIs). MCIs are based on numerical quantities assigned to substructures. The substructure quantity is calculated as (6i6j6t <5P) 05 or (6 6J6vk 6p) 0 5, where the multiplication of delta values is carried over all atoms that belong to the particular substructure. Four different substructure types have been applied path (P), cluster (C), path-cluster (PC), and chain (CH). The number of bonds present in a given substructure is called the order of the substructure. A specific MCI is defined as the sum of all substructure quantities considering a substructure of a particular type and a particular order. The... 

The appropriate precursor of the type Pc MCI for this reaction path is not known in the case of cobalt phthalocyanine. The earlier reported PcCoCI [187] is indeed an impure PcCoCb. In PcCoCU the oxidation state of the macrocycle is assumed to be - 1 and that of the metal 4-3. But although it does not have the right stoichiometry, pure PcCoCh can also be converted into the polymer by treatment with an aqueous alkali metal cyanide solution. 

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