Organic crystal hydrates:: what are the important factors for formation
Organic crystal hydrates:: what are the important factors for formation
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DOI：
10.1039/b612529h
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发表时间：
2007-01-01
期刊：
影响因子：
3.1
通讯作者：
Motherwell, W. D. Sam
中科院分区：
文献类型：
--
作者：
Infantes, Lourdes;Fabian, Laszlo;Motherwell, W. D. Sam
对34770个精确有机晶体结构的数据库研究表明，决定水合物出现频率较高的最重要因素是官能团的平均供体和受体计数之和。不同的参数形式的供体/受体的性能进行了研究与水合物的形成相关，并进行了讨论。我们没有发现供体/受体的比例或分子量显着影响水合物的形成。我们还研究了广泛的计算分子性质，发现增加极性表面与增加水合物的形成。晶体中给体和受体氢键的水环境模式受分子的给体/受体比的影响。
A database study of 34 770 accurate organic crystal structures reveals that the most important factor determining a higher frequency of hydrates is the sum of the average donor and acceptor counts for the functional groups. Different parameter forms for donor/acceptor properties were investigated for correlation with formation of hydrates, and are discussed. We did not find that the donor/acceptor ratio or the molecular weight significantly affects the hydrate formation. We also examined a wide range of calculated molecular properties and found that increasing polar surface is correlated with increasing hydrate formation. The water environment pattern of donor and acceptor hydrogen bonds in the crystal is influenced by the donor/acceptor ratio of the molecule.