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Molecular and electronic structure analysis of [Fe(CO)4(SiX)] (X = O, S, Se and Te): a DFT study

Thayalaraj Christopher Jeyakumar, Jisha Mary Thomas, Akhil K. Sivan, Chinnappan Sivasankar

2023Journal of Chemical Sciences11 citationsDOI

Topics & Concepts

Natural bond orbitalChemistryBond lengthHOMO/LUMOCrystallographyAtom (system on chip)Bond energyElectronic structureMolecular geometryDensity functional theoryComputational chemistryMoleculeCrystal structureOrganic chemistryEmbedded systemComputer scienceAdvanced Chemical Physics StudiesMagnetism in coordination complexesMetal complexes synthesis and properties
Molecular and electronic structure analysis of [Fe(CO)4(SiX)] (X = O, S, Se and Te): a DFT study | Litcius