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Author Stevanovi, Dragan ♦ Aleks, B. ♦ Ili, Ar ♦ Onişorc, A. Cristina ♦ Mircea V. Di�
Source CiteSeerX
Content type Text
File Format PDF
Subject Domain (in DDC) Computer science, information & general works ♦ Data processing & computer science
Subject Keyword Randi Index ♦ Connectivity Index ♦ Second Set ♦ Good Perspective ♦ Polycyclic Aro-matic Hydrocarbon ♦ Mel-ting Point ♦ Topological Index Ti ♦ Various Molecular Property ♦ Volume Mv ♦ Wie-ner Index ♦ Correlating Study ♦ Octane Number Mon ♦ Qspr Qsar Study ♦ Difficult Property ♦ Acentric Factor Af Parameter ♦ Laplacian Matrix ♦ Thirteen Property ♦ Interesting Relation ♦ Refraction Mr ♦ Combinatorial Dp Matrix ♦ Wiener Index ♦ Powerful Topological Index ♦ Wiener-type Number ♦ Topocluj Software Package ♦ Molecular Descriptor ♦ Actual Study ♦ Par-ticular Class ♦ Basic Topological Descriptor ♦ Topocluj Software
Abstract A correlating study of topological indices TIs provided by TOPOCLUJ software package and LEL, a newly proposed index built up on the eigenvalues of Laplacian matrix, on thirteen properties of octanes, revealed good correlating abi-lity of a dozen selected TIs, all related to the Wiener index, and of LEL as well. LEL describes well the properties which are well accounted by the majority of the selected molecular descriptors: octane number MON, entropy S, volume MV, or refraction MR, particularly the acentric factor AF parameter, but also more difficult properties like boiling point, mel-ting point and logP. LEL is the best correlated with the WK (Wiener-type number, taken the reciprocal of entries in the combinatorial Dp matrix, of higher rank, calculated by TOPOCLUJ software) indices. In a second set of polycyclic aro-matic hydrocarbons, LEL was proved to be as good as the Randi} χ index (a connectivity index) and better than the Wie-ner index (a distance based index). In addition, it is well defined mathematically and shows interesting relations in par-ticular classes of graphs, these recommending LEL as a new, powerful topological index. The actual study proved the considered TIs are basic topological descriptors in prediction of various molecular properties, with good perspective in QSPR/QSAR studies.
Educational Role Student ♦ Teacher
Age Range above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study