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Theoretical investigations of intermolecular interactions involving pi-systems and their utility in the design of novel functional nanomaterials

P. Tarakeshwar and Kwang S. Kim
Center for Superfunctional Materials, Pohang University of Science and Technology,, KR

Keywords: Intermolecular interactions, pi systems, nanomaterials, theoretical design,

The design and development of novel functional nano-systems has received great attention because of their potential applications in electronics, physics, chemistry, biology, and medicine. An effective design strategy requires a thorough understanding of various interaction forces and mechanisms, which prevail in such small dimensions. The wide manifestation of pi systems in broad classes of nanomaterials ranging from organic polymers to fullerenes implies that a fundamental understanding of these intermolecular interactions from both theoretical and experimental perspectives is crucial in the development of new and novel nanomaterials possessing interesting properties and practical utilities. In this connection, we have carried out theoretical investigations of the intermolecular interactions involving pi systems and examined their utility in designing novel nanofunctional materials [1-8]. The success of our theoretical investigations is validated by the recent experimental characterization of ionophores and organic nanotubes possessing infinitely long one-dimensional H-bond arrays [6,7]. In the course of the present study, we elucidate the interaction energies of complexes of these pi systems with a wide range of countermolecules ranging from single atoms to rare gases to elemental hydrides to cations to Lewis acids, and also compare the characteristics of these interactions with the more widely prevalent H-bonding and ionic interactions. Finally, using a few examples from our group [6-8], we elaborate on how the results obtained from our extensive studies would aid the design and development of novel nanomaterials. [1] K. S. Kim, P. Tarakeshwar, and J. Y. Lee, Chem. Rev. 100, 4145 (2000). [2] P. Tarakeshwar, H. S. Choi, S. J. Lee, J. Y. Lee, K. S. Kim, T.-K. Ha, J. H. Jang, J. G. Lee, and H. Lee, J. Chem. Phys. 111, 5838 (1999). [3] P. Tarakeshwar, H. S. Choi, and K. S. Kim, J. Am. Chem. Soc. 123, 3323 (2001). [4] J. M. Park, P. Tarakeshwar, K. S. Kim, and T. Clark, J. Chem. Phys. 116, 10684 (2002). [5] K. S. Kim, J. M. Park, J. Kim, S. B. Suh, P. Tarakeshwar, K. H. Lee, S. S. Park, Phys. Rev. Lett. 84, 2425 (2000). [6] B. H. Hong, C.-W.Lee, J. Y. Lee, J. C. Kim, and K. S. Kim, J. Am. Chem. Soc. 123, 10748 (2001). [7] B. H. Hong, S. C. Bae, C.-W. Lee, S. Jeong, and K. S. Kim, Science 294, 348 (2001). [8] H. S. Choi, D. Kim, P. Tarakeshwar, S. B. Suh, and K.S. Kim, J. Org. Chem. 67, 1848 (2002).

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