%0 Journal Article
%T Harary Index - Twelve Years Later
%A Lu£¿i£¿
%A Bono
%A Mili£¿evi£¿
%A Ante
%A Nikoli£¿
%A Sonja
%A Trinajsti£¿
%A Nenad
%J -
%D 2002
%X Sa£¿etak A modification of the Harary index, denoted by H and introduced twelve years ago, is proposed. Unlike the original index, this index, called the modified Harary index and denoted by mH, consists of two parts: the first relates to greater contributions of outer bonds and the second to smaller contributions of inner bonds of an alkane, which is in accordance with the chemists¡¯ intuition. The Wiener index W, Harary index and modified Harary index are compared in the structure-property modeling of eight representative properties of lower alkanes. The models considered were linear, Wiener-like and linear and nonlinear multivariate. Multivariate models were obtained using our variable selection procedure CROMRsel (B. Lu£¿i£¿ and N. Trinajsti£¿, J. Chem. Inf Comput. Sci. 39 (1999) 121-132). Multivariate models represent considerable improvements over the other two kinds of models. For example, the standard error of estimate improves on going from the best linear structure-boiling point model involving mH (S = 7.6 ¡ãC) to the best Wiener-like model based on the reduced Wiener number W/N2 and the number of paths of the length of three p3 (S = 6.2 ¡ãC) to the best four-parameter multivariate model containing ln values of W, H and mH, and p3 (S = 1.5 ¡ãC). Ali good models obtained in this work involve mH, suggesting that this index has a great potential to be used in QSPR. Its advantage over W and H is due to the fact that the main contribution to mH comes from the outer, more exposed, bonds, which is not the case of the other two indices
%K Harary index
%K lower alkanes
%K modified Harary index
%K structure-property modeling
%K Wiener index
%U https://hrcak.srce.hr/index.php?show=clanak&id_clanak_jezik=194583