Substituent effects on stability, MEP, NBO analysis, and reactivity of 2,2,9,9-tetrahalosilacyclonona-3,5,7-trienylidenes, at density functional theory
Maryam Koohi, Hajieh Bastami
Topics & Concepts
Isodesmic reactionNatural bond orbitalSinglet stateSilyleneChemistryComputational chemistryHyperconjugationTriplet stateSubstituentDensity functional theoryPhotochemistryPhysical chemistryCrystallographyAtomic physicsStereochemistryOrganic chemistryMoleculePhysicsSiliconExcited stateSynthesis and characterization of novel inorganic/organometallic compoundsN-Heterocyclic Carbenes in Organic and Inorganic ChemistryMolecular Junctions and Nanostructures