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Author

Kim, Kwang S.
Center for Superfunctional Materials (CSM)
Research Interests
  • Theoretical/experimental nanosciences, molecular electronics spectroscopy, energy materials

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

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Title
Anisotropic Charge Distribution and Anisotropic van der Waals Radius Leading to Intriguing Anisotropic Noncovalent Interactions
Author
Kim, HahnVan Dung DoanCho, Woo JongMadhav, Miriyala VijayKim, Kwang S.
Keywords
ADAPTED PERTURBATION-THEORY; FACE AROMATIC INTERACTIONS; EDGE-TO-FACE; HALOGEN; COMPLEXES; ENERGIES; HYDROGEN; RECOGNITION; SYSTEMS; WATER
Issue Date
201407
Publisher
NATURE PUBLISHING GROUP
Citation
SCIENTIFIC REPORTS, v.4, no., pp.5826 -
Abstract
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 s/p-holes at the bond-ends. However, a completely opposite behavior is exhibited by N-2 and O-2, 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 2nd and 3rd 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.
URI
http://scholarworks.unist.ac.kr/handle/201301/6347
DOI
http://dx.doi.org/10.1038/srep05826
ISSN
2045-2322
Appears in Collections:
SNS_Journal Papers
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