Experimental Charge Density Study of 7-Dispiro[2.0.2.1]heptane Carboxylic Acid

DMITRII S. YUFIT; PAUL R. MALLINSON; KENNETH W. MUIR; SERGEI I. KOZHUSHKOV; ARMIN DEMEIJERE

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Experimental Charge Density Study of 7-Dispiro[2.0.2.1]heptane Carboxylic Acid

机译：7-双螺[2.0.2.1]庚烷羧酸的实验电荷密度研究

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The experimental charge density distribution in 7-dispiro[2.0.2.1]heptane carboxylic acid has been determined using single-crystal X-ray diffraction data measured at 100 K. Multipole refinement converged at R = 0.023 for 5539 reflections with / > 3cr(I) and sin6/X< 1.08A"'. Inclusion of hexadecapole functions for C atoms in the refinement is shown to be necessary. Experimental maps of the deformation density and of the Laplacian of p are in good agreement with those from ab initio calculations and also have some features specific for polyspirocyclopropanes. Analysis of the bond critical-point properties reveals that the effect of the 7r-acceptor hydroxycarbonyl substituent is more pronounced on the endo-si&e. of the molecule, which can be related to the chemical behaviour of the compound. The influence of small conformational changes on the bond length distribution in the skeleton is also discussed.

机译：使用在100 K下测量的单晶X射线衍射数据，确定了7-二螺并[2.0.2.1]庚烷羧酸的实验电荷密度分布。对于5539次反射，R = 0.023的多极精细收敛于/> 3cr（I ）和sin6 / X <1.08A“'。在精炼中包含C原子的十六极函数是必要的。p的变形密度和Laplacian实验图与从头算和键临界点性质的分析表明，7r-受体羟基羰基取代基对分子内壁的影响更为明显，这可能与聚螺环丙烷的化学行为有关。还讨论了小构象变化对骨架中键长分布的影响。

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《Acta Crystallographica, Section B. Structural Science》 |1996年第4期|共9页
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DMITRII S. YUFIT; PAUL R. MALLINSON; KENNETH W. MUIR; SERGEI I. KOZHUSHKOV; ARMIN DEMEIJERE;
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1. Experimental Charge Density Study of 7-Dispiro[2.0.2.1]heptane Carboxylic Acid [J] . DMITRII S. YUFIT, PAUL R. MALLINSON, KENNETH W. MUIR, Acta Crystallographica, Section B. Structural Science . 1996,第4期

机译：7-双螺[2.0.2.1]庚烷羧酸的实验电荷密度研究
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8. 7,7-Dimethyl-7-Siladispiro (2.0.2.1)Heptane Derivatives. The First Silacyclopropanes. [R] . Seyferth, D., Lambert, R. L., Annarelli, D. C. 1976

机译：7,7-二甲基-7-西哌西泮（2.0.2.1）庚烷衍生物。第一个silacyclopropanes。

Experimental Charge Density Study of 7-Dispiro[2.0.2.1]heptane Carboxylic Acid

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