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Croatica Chemica Acta, Vol. 75 No. 2, 2002.

Izvorni znanstveni članak

Computing the Variable Vertex-connectivity Index

Nenad Kezele ; The Rugjer Bošković Institute, P. O. Box 180, HR-10002 Zagreb, Croatia
Leo Klasinc ; The Rugjer Bošković Institute, P. O. Box 180, HR-10002 Zagreb, Croatia
Jan von Knop ; The Computer Center; The Heinrich Heine University, D-0225 Düsseldorf 1, Germany
Sanja Ivaniš ; Belupo d.o.o., HR-43300 Koprivnica, Croatia
Sonja Nikolić ; The Rugjer Bošković Institute, P. O. Box 180, HR-10002 Zagreb, Croatia

Puni tekst: engleski pdf 89 Kb

str. 651-661

preuzimanja: 440

citiraj

Sažetak

A Computer program has been designed for efficacious computation of the variable connectivity index. It has been tested on Randić’s and Basak’s work20 on aliphatic primary amines. We have repro-duced their results for the fit model. We have also cross-validated (CV) this model. Both the fit and the CV models possess close (com-parable) statistical parameters. It appears that the use of the variable connectivity index in QSPR yields very good regression equa-tions in the case of homogeneous sets of molecules.

Ključne riječi

aliphatic amines; connectivity index; vertex-connectivity index; variable vertex-connectivity index; QSPR

Hrčak ID:

127543

URI

https://hrcak.srce.hr/127543

Datum izdavanja:

3.6.2002.

Posjeta: 1.035 *