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Sci Rep. 2014 Jul 25;4:5826. doi: 10.1038/srep05826.

Anisotropic charge distribution and anisotropic van der Waals radius leading to intriguing anisotropic noncovalent interactions.

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1] Department of Chemistry, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea [2].
1] Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, Korea [2].
Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 689-798, Korea.
Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, Korea.


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 to the charge deficiency because of the adjacent atom's electron withdrawing effect, which creates σ/π-holes at the bond-ends. However, a completely opposite behavior is exhibited by N2 and O2, which have electrostatically positive/negative character around cylindrical-bond-surface/bond-ends. Inspired by this, here we elucidate the unusual features and origin of the anisotropic noncovalent interactions in the ground and excited states of the 2(nd) and 3(rd) row elements belonging to groups IV-VII. The anisotropy in charge distributions and van der Waals radii of atoms in such molecular systems are scrutinized. This provides an understanding of their unusual molecular configuration, binding and recognition modes involved in new types of molecular assembling and engineering. This work would lead to the design of intriguing molecular systems exploiting anisotropic noncovalent interactions.

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