Anisotropic Charge Distribution and Anisotropic van der Waals Radius Leading to Intriguing Anisotropic Noncovalent Interactions

• DOI: 10.1038/srep05826
• Publication Date: 2014-07-25T09:40:45Z
• Authors: Hahn Kim; Van Dung Doan; Woo Jong Cho; Miriyala Vijay Ma...; Kwang S. Kim
• Keywords: Non-covalent interactions

Although group (IV–VII) nonmetallic elements do not favor interacting with anionic species, there are counterexamples including the halogen bond. Such binding is known to be related charge deficiency because of adjacent atom's electron withdrawing effect, which creates σ/π-holes at bond-ends. However, a completely opposite behavior exhibited by N2 and O2, have electrostatically positive/negative character around cylindrical-bond-surface/bond-ends. Inspired this, here we elucidate unusual features origin anisotropic noncovalent interactions in ground excited states 2nd 3rd row belonging groups IV–VII. The anisotropy distributions van der Waals radii atoms such molecular systems scrutinized. This provides an understanding their configuration, recognition modes involved new types assembling engineering. work would lead design intriguing exploiting interactions.