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A Chemical Graph Model Study of The Partition Coefficient of Halogenated Carbocompounds

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Polje Vrijednost
 
Naslov A Chemical Graph Model Study of The Partition Coefficient of Halogenated Carbocompounds
Modeliranje particijskih koeficijenata halogeniranih ugljikovih spojeva pomoću kemijske teorije grafova
 
Autor Pogliani, Lionello
 
Tema chemical graphs; core electrons; partition coefficient; halogenated compound; molecular connectivity
 
Opis 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.
Modelirano je šest vrsta particijskih koeficijenata za skup od 25 halogeniranih ugljikovih spojeva pomoću molekularnoga indeksa povezanosti, čiji su parametri dobiveni pomoću standardnih graf-teorijskih koncepcija: graf, pseudograf i potpuni graf. Pomoću ideje o neparnome potpunome grafu dobivena su četiri indeksa povezanosti i dva indeksa pseudopovezanosti s kojima je provedeno modeliranje particijskih koeficijenata. Pokazalo se da je navedeni skup indeksa optimalan za tri vrste particijski koeficijenata. Autor je tako|er istaknuo da se najbolji pokazao valentni indeks povezanosti prvoga reda (1χv), a da se model znatno pobolj{a uklanjanjem cis-spoja iz skupa studiranih modela
 
Izdavač Croatian Chemical Society
 
Datum 2005-06-15
 
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Format (na primjer PDF) pdf
 
Identifikator http://hrcak.srce.hr/9
http://hrcak.srce.hr/file/9
 
Izvor Croatica Chemica Acta (cca@chem.pmf.hr); Vol.78 No.2; ISSN 0011-1643 (Print); ISSN 1334-417X (Online)
 
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