Computing the variable vertex-connectivity index

Kezele, Nenad; Klasinc, Leo; von Knop, Jan; Ivaniš, Sanja; Nikolić, Sonja (2002) Computing the variable vertex-connectivity index. Croatica Chemica Acta, 75 (2). pp. 651-661. ISSN 0011-1643

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Abstract

A computer program has been designed for efficacious computation of the variable connectivity index. It has been tested on Randic's and Basak's work(20) on aliphatic primary amines. We have reproduced their results for the fit model. We have also cross-validated (CV) this model. Both the fit and the CV models possess close (comparable) statistical parameters. It appears that the use of the variable connectivity index in QSPR yields very good regression equations in the case of homogeneous sets of molecules.

Item Type:	Article
Uncontrolled Keywords:	aliphatic amines; connectivity index; vertex-connectivity index; variable vertex-connectivity index; QSPR; property-activity regressions; molecular connectivity; topological index; boiling points; descriptors; heteroatoms; (1)chi(f); sulfides; QSAR
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	Division for Marine and Enviromental Research Division of Physical Chemistry
Projects:	Project title Project leader Project code Project type Razvoj i primjena modela u kemiji i bioinformatici Nenad Trinajstić 0098034 MZOS Reaktivnost i reakcijski mehanizmi Dunja Srzić 0098032 MZOS Svojstva i ponašanje atmosferskih mikrokonstituenata Tomislav Cvitaš 0098030 MZOS
Depositing User:	Leo Klasinc
Date Deposited:	18 Nov 2013 15:08
URI:	http://fulir.irb.hr/id/eprint/971

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