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.

Exploiting polymorphism in second sphere coordination: thermal transformation, NLO properties and selective mechanochemical synthesis

FAMULARI, ANTONINO;Martí Rujas, Javier
2016

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.
SOLID-STATE; 2ND-SPHERE COORDINATION; SINGLE-CRYSTAL; MOLECULAR TECTONICS; BONDED NETWORKS; COCRYSTALS; DEHYDROCHLORINATION; INTERCONVERSION; COMPLEXES; LIGANDS; X-ray diffraction; Solid-state DFT calculations
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/984892
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