6533b857fe1ef96bd12b4373

RESEARCH PRODUCT

Improving the local vertex invariants in alkane graphs through a standard molecular orbital approach

Jorge GalvezRamón García-domenech

subject

Alkanechemistry.chemical_classificationVertex (graph theory)Pure mathematicsChemistryGeneral Physics and AstronomyMolecular orbital theoryEnthalpy of vaporizationchemistry.chemical_compoundEnthalpy of atomizationComputational chemistryMolecular orbitalPhysics::Chemical PhysicsPhysical and Theoretical ChemistryTopological quantum numberOctane

description

Abstract In this work, novel topological indices are introduced by the application of algorithms based on molecular orbital theory. Actually, the novel indices are obtained by computing new values of the local vertex invariants (LOVIs) in alkane graphs. The most significant result is the dramatic increase in the predictive capability achieved with the topological charge indices weighted according the new LOVIs’ values in the prediction of four key properties in the set of octane isomers, namely heat of atomization, molar refraction, heat of vaporization and boiling point.

yearjournalcountryeditionlanguage
2007-11-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2007.10.053