DFT/TDDFT studies of the structural, electronic and NBO properties of some complexes with the tetrathiafulvalene-1,3-benzothiazole ligand
Assia Midoune, Abdelatif Messaoudi
Topics & Concepts
Natural bond orbitalChemistryTetrathiafulvaleneDelocalized electronTime-dependent density functional theoryBenzothiazoleStackingBond lengthCrystallographyLigand (biochemistry)Computational chemistryElectronic structureDensity functional theoryMoleculeCrystal structureOrganic chemistryReceptorBiochemistryMagnetism in coordination complexesOrganic and Molecular Conductors ResearchNonlinear Optical Materials Research