(2S)-N-(硒代乙酰基)脯氨酸甲酯中羰基碳原子的锥形化
Pyramidalization of a carbonyl C atom in (2S)-N-(seleno-acet-yl)proline methyl ester.
作者信息
Guzei Ilia A, Choudhary Amit, Raines Ronald T
机构信息
Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave, Madison, WI 53706-1322, USA.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 30;69(Pt 5):o805-6. doi: 10.1107/S1600536813011112. Print 2013 May 1.
The title compound, C8H13NO2Se, crystallizes as a non-merohedral twin with an approximate 9:1 component ratio with two symmetry-independent mol-ecules in the asymmetric unit. Our density-functional theory (DFT) computations indicate that the carb-oxy C atom is expected to be slightly pyramidal due to an n→ π* inter-action, wherein the lone pair (n) of the Se atom overlap with the anti-bonding orbital (π*) of the carbonyl group. Such pyramidalization is observed in one mol-ecule of the title compound but not the other.
标题化合物C₈H₁₃NO₂Se以非镜像孪晶形式结晶，非对称单元中有两个对称独立的分子，其组成比例约为9:1。我们的密度泛函理论（DFT）计算表明，由于n→π相互作用，羧基C原子预计会略微呈金字塔形，其中Se原子的孤对电子（n）与羰基的反键轨道（π）重叠。在标题化合物的一个分子中观察到了这种金字塔化，但在另一个分子中没有。
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