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Graphical Matrices in Chemistry

Croatian International Relations Review

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Title Graphical Matrices in Chemistry
Grafičke matrice u kemiji
 
Creator Nikolić, Sonja
Miličević, Ante
Trinajstić, Nenad
 
Subject chemical graph theory; double invariants; graphical matrices; Hosoya-Wiener index; molecular descriptors; structure-property modeling; Wiener-Wiener index
 
Description Graphical matrices are presented. Their construction via selected sets of subgraphs and the replacement of subgraphs by numbers representing graph invariants are discussed. The last step of the procedure is applying the method of choice to obtain the desired double invariant from the graphical matrix in the numerical form. It is also pointed out that many so-called special graph-theoretical matrices from the literature are rooted in the corresponding graphical matrices. As examples of double invariants, two descriptors, the Wiener-Wiener index and the Hosoya- Wiener index, have been generated from the appropriate graphical matrices and used in
the structure-boiling point and structure-steric energy modeling of octanes. The obtained models possess statistical parameters comparable to those of the best structure-boiling point and
structure-steric energy models for octanes in the literature.
Prikazano je konstruiranje četiri tipa grafičkih matrica i dobivanje dvostrukih graf-teorijskih invarijanti. Postupak dobivanja dvostrukih graf-teorijskih invarijanti sastoji se od sljedećih koraka: (1) molekula se prikaže grafom, koji predstavlja njezin kostur bez vodikovih atoma; (2) numeriraju se čvorovi molekularnoga grafa; (3) konstruira se jedna od četiri vrste razmatranih grafičkih matrica pomoću odabranih podgrafova, koji se dobiju uklanjanjem čorova i/ili bridova iz grafa; (4) dobivanje numeričkih matrica iz grafičkih matrica zamjenom podgrafova s odabranim graf-teorijskim invarijantama; (5) primjena iste ili neke druge graf-teorijske invarijante na numeričku matricu i (6) dobivanje dvostruke graf-teorijske invarijante. Spomenuto je da se mnoge tzv. specijalne graf-teorijske matrice u literaturi mogu izvesti iz odgovarajućih grafičkih matrica. Kao primjeri dvostrukih invarijanta izvedena su dva deskriptora: Wiener-Wienerov i Hosoya-Wienerov indeks. Uporabivost ovih dvaju deskriptora u QSPR modeliranju ilustrirana je modelima za predviđanje vrelišta i steričke energije oktana. Dobiveni su modeli usporedljivi s najboljim modelima u literaturi.
 
Publisher Croatian Chemical Society
 
Date 2005
 
Type text
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
 
Format application/pdf
 
Identifier https://hrcak.srce.hr/18
https://hrcak.srce.hr/file/18
 
Source Croatica Chemica Acta
ISSN 0011-1643 (Print)
ISSN 1334-417X (Online)
Volume 78
Issue 2
 
Language eng
 
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