Angewandte Chemie International Edition · 2018 · 35 citations · 28 references
Materials ScienceInorganic ChemistryCluster ScienceEngineeringPhysicsNatural SciencesCoordination ComplexCluster ChemistryComputational ChemistryEmployed LigandsChemistryQuantum ChemistryMain Group ChemistryUnivalent Salt GaCrystallographyInnocent LigandsInorganic Compound
Abstract The univalent salt Ga(PhF) 2 + [Al(OR F ) 4 ] − (R F =OC(CF 3 ) 3 ) forms the strongly metal–metal bonded cluster tetracations [Ga II 2 (L) 4 ] 4+ and [Ga I 4 (L′) 8 ] 4+ , when it reacts with innocent ligands like phenanthroline (L=phen) or t ‐butylisonitrile (L′= t Bu‐NC). Their structures and energetics are discussed as a function of the employed ligands, supported by DFT calculations and Born–Fajans–Haber cycles.
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The General Utility Lattice Program (<scp>GULP</scp>)
Julian D. Gale, Andrew L. Rohl · Molecular Simulation · 2003 · 2.2K citations