Departament de Química Inorgànica and Institut de Química Teòrica i Computacional, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain.
Dalton Trans. 2013 Jun 28;42(24):8617-36. doi: 10.1039/c3dt50599e. Epub 2013 May 1.
The distribution of distances from atoms of a particular element E to a probe atom X (oxygen in most cases), both bonded and intermolecular non-bonded contacts, has been analyzed. In general, the distribution is characterized by a maximum at short E···X distances corresponding to chemical bonds, followed by a range of unpopulated distances--the van der Waals gap--and a second maximum at longer distances--the van der Waals peak--superimposed on a random distribution function that roughly follows a d(3) dependence. The analysis of more than five million interatomic "non-bonded" distances has led to the proposal of a consistent set of van der Waals radii for most naturally occurring elements, and its applicability to other element pairs has been tested for a set of more than three million data, all of them compared to over one million bond distances.
已分析了特定元素 E 的原子与探针原子 X（大多数情况下为氧）之间的距离分布，包括键合和分子间非键合接触。通常，分布特征是在对应化学键的短 E···X 距离处出现最大值，然后是未填充距离的范围——范德华间隙——以及在较长距离处出现的第二个最大值——范德华峰——叠加在大致遵循 d(3) 依赖性的随机分布函数上。对超过五百万个原子间“非键合”距离的分析，提出了一套针对大多数天然存在元素的一致范德华半径，并且已经针对超过三百万个数据的另一组元素对进行了适用性测试，所有这些数据都与超过一百万条键距离进行了比较。
