A cartography of the van der Waals territories.
Abstrak
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.
Penulis (1)
S. Alvarez
Akses Cepat
- Tahun Terbit
- 2013
- Bahasa
- en
- Total Sitasi
- 1174×
- Sumber Database
- Semantic Scholar
- DOI
- 10.1039/c3dt50599e
- Akses
- Open Access ✓