Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival.

IF 2.8 3区材料科学 Q1 Biochemistry, Genetics and Molecular Biology

Journal of Applied Crystallography Pub Date : 2025-04-04 eCollection Date: 2025-06-01 DOI:10.1107/S160057672500175X

Florian Meurer, Maximilian Schimpf, Birgit Hischa, Christoph Hennig, Julia Rehbein, Florian Kleemiss, Michael Bodensteiner

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引用次数: 0

Abstract

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.

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WYLID的合成和量子晶体学评价：YLID的红色对手。

本文对YLID合成过程中产生的副产物WYLID[2-（二甲基-λ4-磺基-酰基）-[1,2'-双独立基-二烯]-1',3,3'(2H)-三酮]的合成和表征进行了研究。基于Hirshfeld原子细化（HAR）、多极模型和x射线约束波函数拟合，提供了WYLID中键合情况的量子晶体学见解。我们将这些结果与气相优化密度泛函理论的理论计算和基于HAR获得的几何形状的Hartree-Fock计算进行了比较。WYLID中的S-C键最好被描述为ylid型键，SMe2片段不影响最近的C-O羰基/烯酸酯平衡。这项工作可能有助于量子晶体学界关于YLID成键情况的持续争论，并提供了一种区分羰基和烯醇化物的常规方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Applied Crystallography 化学-晶体学

CiteScore

10.00

自引率

3.30%

发文量

178

审稿时长

4.7 months

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.