6533b855fe1ef96bd12b10e4

RESEARCH PRODUCT

QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants

Eduardo A. CastroO.m. NabievPablo R. DuchowiczAndrey A. ToropovFrancisco Torrens

subject

Vertex (graph theory)chemistry.chemical_classificationMathematical analysisComputer Science ApplicationsWeightingCorrelationDipoleHydrocarbonComputational Theory and MathematicsPath lengthchemistryComputational chemistrysortPhysical and Theoretical ChemistryValence electronMathematics

description

Hydrocarbon dipole moments are calculated by means of correlation weighting of local graph invariants within the context of QSPR theory. This sort of flexible topological descriptor is used for several parameters: local invariants of k th vertex in the labeled hydrogen filled graph extended connectivity of zero-, first- and second-orders, number of paths of length 2 at k th vertex and valence shell of the k th vertex. The models predict hydrocarbon dipole moments in a quite sensible way. The best model is that one based upon numbers of path length 2 correlation weighting.

yearjournalcountryeditionlanguage
2003-06-01Journal of Theoretical and Computational Chemistry
https://doi.org/10.1142/s0219633603000409