Florian Meurer, Maximilian Schimpf, Birgit Hischa, Christoph Hennig, Julia Rehbein, Florian Kleemiss, Michael Bodensteiner
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Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival.
The synthesis and characterization of WYLID [2-(di-methyl-λ4-sulfane-ylidene)-[1,2'-bi-indenyl-idene]-1',3,3'(2H)-trione], a side product that appears during the synthesis of YLID, is presented in this study. Quantum crystallographic insights into the bonding situation in WYLID are provided on the basis of Hirshfeld atom refinement (HAR), multipolar modelling and X-ray restrained wavefunction fitting. We compare these results with theoretical calculations on a gas-phase optimized density functional theory and a Hartree-Fock calculation based on the geometry obtained by HAR. The S-C bond in WYLID is best described as an ylid-type bond and the SMe2 fragment does not affect the nearest C-O carbonyl/enolate equilibrium. This work may contribute to an ongoing debate in the quantum crystallography community about the bonding situation in YLID and provides a routine for distinguishing between carbonyls and enolates.
期刊介绍：
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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