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使用基于整个分子波函数计算得到的X射线散射因子进行精修，测定(±)-(1S,2S,3R)-2-甲基-1,3-二苯基环丙烷羧酸甲酯中的电子密度。

Determination of the electron density in methyl (±)-(1S,2S,3R)-2-methyl-1,3-diphenylcyclopropanecarboxylate using refinements with X-ray scattering factors from wavefunction calculations of the whole molecule.

作者信息

Bacsa John, Briones John

机构信息

Department of Chemistry, Emory University, Atlanta, GA 30322, USA.

出版信息

Acta Crystallogr C. 2013 Aug;69(Pt 8):910-4. doi: 10.1107/S0108270113017496. Epub 2013 Jul 13.

DOI:10.1107/S0108270113017496
PMID:23907888
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3732075/
Abstract

The molecule of the title compound, C₁₈H₁₈O₂, is a substituted cyclopropane ring. The electron density in this molecule has been determined by refining single-crystal X-ray data using scattering factors derived from quantum mechanical calculations. Topological analysis of the electron densities in the three cyclopropane C-C bonds was carried out. The results show the effects of this substitution on these C-C bonds.

摘要

标题化合物C₁₈H₁₈O₂的分子是一个取代的环丙烷环。该分子中的电子密度已通过使用源自量子力学计算的散射因子对单晶X射线数据进行精修来确定。对三个环丙烷C-C键中的电子密度进行了拓扑分析。结果显示了这种取代对这些C-C键的影响。

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