Charge density of (-)-strychnine from 100 to 15 K, a comparison of four data sets
Charge density of (-)-strychnine from 100 to 15 K, a comparison of four data sets
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DOI：
10.1107/s0108768104032781
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发表时间：
2005-02-01
影响因子：
1.9
通讯作者：
Luger, P
中科院分区：
文献类型：
--
作者：
Messerschmidt, M;Scheins, S;Luger, P
士的宁具有七个稠环的有趣的寡环结构。它很容易结晶，并提供优质的晶体，这些晶体很好地衍射到倒易空间中的高区域。在100-15K温度范围内，用不同的实验装置测量了四个高分辨数据集(sintheta/lambda大于或等于1.15 Angstrom(-1))，选择它进行电荷密度的比较研究。此外，从B3LYP/6-311++G(3df，3pd)计算得到了理论电荷密度。四种实验电荷密度之间用键拓扑参数表示的一致性要好于实验和理论。
Strychnine has an interesting oligocyclic structure of seven condensed rings. It is easy to crystallize and gives crystals of excellent quality which diffract nicely to high regions in reciprocal space. It was thus chosen for a comparative charge-density study based on four high-resolution data sets (sin theta/lambda greater than or equal to 1.15 Angstrom(-1)) that were measured with different experimental setups in the temperature range 100 - 15 K. In addition, a theoretical charge density was derived from a B3LYP/6-311++G(3df, 3pd) calculation. The agreement expressed in bond topological parameters among the four experimental charge densities is better than between experiment and theory.