Randic and Schultz molecular topological indices and their correlation with some X-ray absorption parameters

摘要

Thepropertiesofamolecularsystemareaffectedbythetopologyofmolecule.Thereforemanystudieshavebeenmadewherethevariousphysic-chemicalpropertiesarecorrelatedwiththetopologicalindices.Thesestudieshaveshownaverygoodcorrelationdemonstratingtheutilityofthegraphtheoreticalapproach.Itis,therefore,verynaturaltoexpectthatthevariousphysicalpropertiesobtainedbytheX-rayabsorptionspectramayalsoshowcorrelationwiththetopologicalindices.SomecomplexeswereusedtoestablishcorrelationbetweentopologicalindicesandsomeX-rayabsorptionparameterslikechemicalshift.Thechemicalshiftisonthehigherenergysideofthemetaledgeinthesecomplexes.Theresultobtainedinthesestudiesshowsthatthetopologicalindicesoforganicmoleculeactingasalegandscanbeusedforestimatingedgeshifttheoretically...