Abstract
The racemic organic building block L acting as a first sphere ligand yields a new second sphere adduct [LH]+·[FeCl4]− crystallizing as racemic polymorphs α and β. Solid-state DFT calculations show that polymorph β is the kinetic adduct as observed experimentally. The β-phase crystallizes in the polar space group Pna21 and displays NLO properties. Mechanochemical synthesis yields only the β-phase.
Highlights
The racemic organic building block L acting as a first sphere ligand yields a new second sphere adduct [LH]+·[FeCl4]− crystallizing as racemic polymorphs α and β
Solid-state Density Functional Theory (DFT) calculations show that polymorph β is the kinetic adduct as observed experimentally
The β-phase crystallizes in the polar space group Pna[21] and displays non-linear optical (NLO) properties
Summary
The racemic organic building block L acting as a first sphere ligand yields a new second sphere adduct [LH]+·[FeCl4]− crystallizing as racemic polymorphs α and β. Solid-state DFT calculations show that polymorph β is the kinetic adduct as observed experimentally. The β-phase crystallizes in the polar space group Pna[21] and displays NLO properties.
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