Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds
Khurshida Khayer, Tahmina Haque
Abstract
-AzoFL (48.1° tilted about the C-N bond relative to the planar N=N-C bond) reflects its ∼64 nm blue shift compared to that of trans-counterpart.
Topics & Concepts
Density functional theoryBasis setFluoreneChemistryZINDOMolecular orbitalTime-dependent density functional theoryComputational chemistryPlanarity testingAtomic orbitalRing (chemistry)Raman spectroscopyCrystallographyMoleculePolymerPhysicsOrganic chemistryOpticsQuantum mechanicsElectronChemical Reactions and MechanismsPhotochemistry and Electron Transfer StudiesOrganic Chemistry Cycloaddition Reactions