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A Chemical Graph Model Study of The Partition Coefficient of Halogenated Carbocompounds
Puni tekst: engleski, pdf (100 KB)
Pogliani, L. (2005). A Chemical Graph Model Study of The Partition Coefficient of Halogenated Carbocompounds. Croatica Chemica Acta, 78(2), 189-194. Preuzeto s https://hrcak.srce.hr/9
A QSPR study of six sets of partition coefficients of a class of halogenated organic compounds has been performed with the aim to describe the six sets of partition coefficients with a common molecular connectivity descriptor, whose basic parameters can be derived by the aid of the three graph concepts: graph, pseudograph and complete graph. A simple odd complete graph conjecture gives rise to a set of four connectivity and pesudoconnectivity basis indices,
which is, in fact, able to describe the six different cases of partition coefficients. This set of indices is, furthermore, the optimal set of indices for three cases. To underline are, also, the importance, as best single descriptor of the 1χv basis index, and the noticeable improvement the model undergoes when the only cis-compound is deleted from the model.
chemical graphs; core electrons; partition coefficient; halogenated compound; molecular connectivity
Hrčak ID: 9
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