Croatica Chemica Acta, Vol. 71 No. 3, 1998.
Original scientific paper
Detour and Cluj-Detour Indices
Mircea V. Diudea
; Department of Chemistry, Babes-Bolyai University, 11 Arany Janos Str., R-3400 Cluj, Romania
Gabriel Katona
; Department of Chemistry, Babes-Bolyai University, 11 Arany Janos Str., R-3400 Cluj, Romania
István Lukovits
; Central Research Institute for Chemistry, Hungarian Academy of Sciences, H-1525 Budapest, P. O. Box 17, Hungary
Nenad Trinajstić
; Rugjer Bošković Institute, P.O.B. 1016, HR-10001 Zagreb, Croatia
Abstract
Recently proposed Cluj matrices: the Cluj-distance matrix and the Cluj-detour matrix are reviewed. New Harary-type indices on the detour and Cluj-detour matrices are defined. Additionally, the formulae for calculating these indices of cycles are derived. Modeling of boiling points for a set of 32 acyclic and cyclic octanes using Cluj indices and their Harary counterparts is presented. The best structure-boiling point relationships are obtained by means of the multiple linear regression using either combinations of two reciprocal paths numbers (1/p2, 1/p3) and detour and hyper-detour indices or a combination of the same two reciprocal path numbers and Harary indices derived from the edge-defined and path-defined Cluj matrices.
Keywords
Hrčak ID:
132360
URI
Publication date:
1.10.1998.
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