Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer
Balkis Abdelaziz, Imen Chérif, Bouzid Gassoumi, Salvatore Patanè, Sahbi Ayachi
Abstract
, values extracted from the computed nonlinear optical (NLO) properties. Moreover, the reduced density gradient (RDG)-based noncovalent interactions (NCIs) were employed to characterize the strength and type of NBD-Si interactions. Furthermore, noncovalent interactions were identified and categorized using the Quantum Theory of Atoms in Molecules (QTAIM) analysis. Ultimately, the combination of Hirshfeld surface analysis and DFT calculations was utilized to enhance the characterization and rationalization of these NCIs.
Topics & Concepts
Intramolecular forceDensity functional theoryChemistryHOMO/LUMOMolecular orbitalExcited stateStokes shiftOscillator strengthBasis setComputational chemistryBand gapNon-covalent interactionsFluorescenceMoleculeChemical physicsSpectral lineMaterials scienceAtomic physicsStereochemistryPhysicsOrganic chemistryQuantum mechanicsOptoelectronicsHydrogen bondNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesNonlinear Optical Materials Studies